1 Summary

1.1 Dataset

Master dataset contains 591043 records. First record is a header. Each next row contains description of ligand computed from PDB database. Contains ligands queried and described in the Kowiel et al. paper “Automatic recognition of ligands in electron density by machine learning methods”.

Download all_summary.7z

1.1.1 Smaller dataset

If you would like to test code on smaller piece you can create it quickly with code:

#replace 100K with any number of rows
head -n 100K data/all_summary.csv > data/big_summary.csv

This report is created with parameterized Rmarkdown doc. When isSample=true for rendering will be used first 2K rows.

1.2 Analysis

Description of ligand contains few diffrent datatypes. These are mainly numbers like descriptive statistics of geometry. Because each ligand has diffrend shape some statistics don’t appear. Some attributes contains data packed at JSON format. res_name attribute contains target class which is ligand name. Description of geometry need some knowladge about crystallography and PDB data formats. My knowladge is little so analysis isn’t big succes, but example of work with R machine learning and analysis tools.

1.2.1 Data

1.3 Rendering

Report rendering command:

export RSTUDIO_PANDOC=/usr/lib/rstudio/bin/pandoc
Rscript src/build.r

2 Analysis

2.1 Used R libraries

  • psych - nice, describe function
  • ggplot2 - usefull api to create plots
  • plotly - ggplot2 is good but plotly plots are more interactive and flexy
  • dplyr - human-friendly data processing api
  • friendlyeval - dynamic (by string) column selection while dlypr processing
  • reshape2 - very usefull melt function
  • DT - “DataTable” widget which makes tables powerfull
  • archive - for 7z extraction
  • grid,gridExtra - for plot grid
  • caret - ML library, need dependencies = ‘obliqueRF’,‘logicFS’

2.2 Initialization code

For the repeatability of the analysis

set.seed(23) 

2.3 Data loading

2.3.1 Downloading dataset

First step is download dataset. It’s large so will be “cached” to use in fututre.

tempFilePath <- paste(working_dir,"/../data/temp.7z",sep='')
dataFilePath <- paste(working_dir,"/../data/",params$csv_name,".csv",sep='')
if (!file.exists(dataFilePath)){
  message("Downloading data from: ",params$source_url);
  download.file(params$source_url,tempFilePath)
  archive_extract(tempFilePath,"./data");
  if (!file.exists(dataFilePath)){
    stop("Data file not found");
  }
} else {
  message("Data was downloaded previously. Be careful!")
}
## Data was downloaded previously. Be careful!

2.3.2 Reading sample data

Next, load data to memory. In next code examples data will be sotred at data variable.

#number of rows
sampleRowsNo <- 2000
targetRowsNo <- 600000

# heuristic of attributes datatypes, this increase performance of main data loading
sample <- read.table(dataFilePath, nrows=sampleRowsNo, sep = ";", header = TRUE, na.strings = "nan",  quote = "'",  )
classes <- sapply(sample,class)
# need some correction in datatypes list 
classes <- ifelse(classes == "integer","numeric",classes)
classes["res_id"]<-"character"
# if should be, load all data
if (!params$isSample){
  sample <-read.table(dataFilePath, header = TRUE,  nrows=targetRowsNo, sep = ";", quote = "'", colClasses=classes, na.strings = "nan",                     comment.char = "")
}
# will be usefull
attrib.classes <- classes

2.3.3 Dataset attributes lists

For next parts necessary is to define some information about data, attributes and paramteres.

# number of most frequently ligands which will be analized 
noTopClasses <- 50

# target class for classification
attrib.target_class <- "res_name"

# target attributes for regression
attrib.reg.targets <- c("dict_atom_non_h_count","dict_atom_non_h_electron_sum")

#all attributes
attrib.all <- colnames(data)

#"local" attributes
attrib.local <- c( attrib.all[ grepl("local_res_", attrib.all)],'local_cut_by_mainchain_volume','local_near_cut_count_C','local_near_cut_count_other','local_near_cut_count_S','local_near_cut_count_O','local_near_cut_count_N')

# dict_atom attribs
attrib.dict <- attrib.all[grepl("dict_atom_", attrib.all)]

# parts 
attrib.part <- attrib.all[grepl("part_",attrib.all)]

# parts_01
attrib.part_01 <- attrib.all[grepl("part_01_",attrib.all)]

# skeleton
attrib.skeleton <- attrib.all[grepl("skeleton_",attrib.all)]

# resolution
attrib.res <- "resolution"

# params
attrib.params <- c("fo_col","fc_col","weight_col","grid_space","solvent_radius","solvent_opening_radius")

# uknown columns
attrib.unknown <- c("blob_coverage","blob_volume_coverage_second","resolution_max_limit","FoFc_square_std","res_coverage","res_volume_coverage","FoFc_mean","FoFc_min","blob_volume_coverage","res_volume_coverage_second","FoFc_std","FoFc_max","resolution")

# illegal attribs for classifications
attrib.illegal <- c(c(
  "title",
  "pdb_code",
  "res_name",
  "res_id",
  "chain_id",
  "weight_col", #is na!
  "skeleton_data"
),
attrib.unknown,
attrib.params
)

# attribs for experiments
attrib.exp_01 <- c("local_res_atom_non_h_count","local_res_atom_non_h_electron_sum")
attrib.exp_02 <- c("local_res_atom_non_h_count","dict_atom_non_h_count","dict_atom_non_h_electron_sum","local_res_atom_non_h_electron_sum")

# illegal attributes but needed 
attrib.trusted <- c(attrib.exp_01  , attrib.part_01,attrib.exp_02)

# legal attributes 
attrib.legal<-c(attrib.trusted,setdiff(attrib.all, c(attrib.illegal,attrib.local, attrib.dict)))

# legal numeric attributes
.types <- attrib.classes[attrib.legal]
attrib.legal.numeric <- names(.types)[.types=="numeric"]

# shape attributes
attrib.part.shape <- attrib.legal[grepl("_shape_",attrib.legal)]

# density attributes
attrib.part.density <- attrib.legal[grepl("_density_",attrib.legal)]

# excluded ligands
excluded_names <- c("UNK", "UNX", "UNL", "DUM", "N", "BLOB", "ALA", "ARG", "ASN", "ASP", "CYS", "GLN", "GLU", "GLY", "HIS", "ILE", "LEU", "LYS", "MET", "MSE", "PHE", "PRO", "SEC", "SER", "THR", "TRP", "TYR", "VAL", "DA", "DG", "DT", "DC", "DU", "A", "G", "T", "C", "U", "HOH", "H20", "WAT");

2.4 Data cleansing

2.4.1 Remove unnecesary ligands (project requirement)

data <- data %>%
        filter(!res_name %in% excluded_names) %>%
        filter(!is.na(res_name))

2.4.2 Find empty numeric attributes

Some empty data should be presented in part_01 charts, so it will be removed in future.

# list empty attributes
stats <- data %>% select(attrib.legal.numeric) %>% summarise_all(funs(min,max))
attrib.empty <- lapply(attrib.legal,function(col){
  .max <- stats[1,paste(col,"_max",sep="")]
  .min <- stats[1,paste(col,"_min",sep="")]
  if (is.na(.max) || is.na(.min) || .max == .min){
   
    return (col)
  }
  return ()
})
attrib.empty[sapply(attrib.empty,is.null)]<-NULL

2.4.3 Filling data na with means

#calculate means
replacements <<- data %>% 
  select(c(attrib.legal,attrib.target_class),-c("skeleton_data")) %>% 
  na.omit %>%
  group_by(!!treat_string_as_col(attrib.target_class)) %>% 
  summarize_all(funs(mean))

ids <- data[,attrib.target_class]

# fill NA with means
for (col in colnames(replacements)){
  column<-data[,col]
  badidx <- is.na(column)
  if (sum(badidx)==0){
    next
  }
  
  bad_ids <- data.frame(ids[badidx])
  colnames(bad_ids)<-c(attrib.target_class)
  vals <- data.frame(bad_ids) %>% left_join(replacements, by = attrib.target_class) %>% select(!!treat_string_as_col(col))
  new_vals <- unlist(vals, use.names = FALSE)
  data[badidx,col] <- new_vals
}

# replace other na
data <- data %>% replace(is.na(.),0)

2.5 Dataset description

2.5.1 Size of dataset

## [1] "Number of rows:  1998"
## [1] "Number of attributes:  371"
## [1] "Number of legal attributes:  478"
## [1] "Number of legal numeric attributes:  370"

2.5.2 Attributes

##                                   vars    n          mean           sd
## res_name*                            1 1998  1.618000e+02 7.351000e+01
## local_res_atom_non_h_count           2 1998  1.378000e+01 1.427000e+01
## local_res_atom_non_h_electron_sum    3 1998  1.031500e+02 9.541000e+01
## part_01_shape_segments_count         4 1998  3.272300e+02 1.824950e+03
## part_01_density_segments_count       5 1998  3.272300e+02 1.824950e+03
## part_01_volume                       6 1998  2.624000e+01 3.758000e+01
## part_01_electrons                    7 1998  1.583000e+01 2.242000e+01
## part_01_mean                         8 1998  6.400000e-01 4.400000e-01
## part_01_std                          9 1998  2.000000e-01 3.500000e-01
## part_01_max                         10 1998  1.360000e+00 1.760000e+00
## part_01_max_over_std                11 1998  1.022000e+01 8.640000e+00
## part_01_skewness                    12 1998  2.100000e-01 3.900000e-01
## part_01_parts                       13 1998  1.270000e+00 8.500000e-01
## part_01_shape_O3                    14 1998  1.214162e+06 3.865858e+06
## part_01_shape_O4                    15 1998  2.363075e+12 1.409866e+13
## part_01_shape_O5                    16 1998  1.451112e+18 1.205706e+19
## part_01_shape_FL                    17 1998  1.746548e+15 1.312436e+16
## part_01_shape_O3_norm               18 1998  5.200000e-01 3.800000e-01
## part_01_shape_O4_norm               19 1998  7.000000e-02 9.000000e-02
## part_01_shape_O5_norm               20 1998  0.000000e+00 0.000000e+00
## part_01_shape_FL_norm               21 1998  1.300000e-01 9.100000e-01
## part_01_shape_I1                    22 1998  1.339744e+09 7.089736e+09
## part_01_shape_I2                    23 1998  3.478736e+18 4.166063e+19
## part_01_shape_I3                    24 1998  3.905186e+19 3.760827e+20
## part_01_shape_I4                    25 1998  1.114651e+15 9.072604e+15
## part_01_shape_I5                    26 1998  6.933856e+14 6.774604e+15
## part_01_shape_I6                    27 1998  1.735989e+16 1.462103e+17
## part_01_shape_I1_norm               28 1998  6.900000e-01 1.390000e+00
## part_01_shape_I2_norm               29 1998  1.500000e-01 9.800000e-01
## part_01_shape_I3_norm               30 1998  1.880000e+00 1.560000e+01
## part_01_shape_I4_norm               31 1998  1.000000e-01 8.900000e-01
## part_01_shape_I5_norm               32 1998  9.000000e-02 8.900000e-01
## part_01_shape_I6_norm               33 1998  5.200000e-01 2.410000e+00
## part_01_shape_M000                  34 1998  3.305460e+03 4.689680e+03
## part_01_shape_CI                    35 1998 -5.000000e-02 4.730000e+00
## part_01_shape_E3_E1                 36 1998  2.600000e-01 2.100000e-01
## part_01_shape_E2_E1                 37 1998  4.400000e-01 2.500000e-01
## part_01_shape_E3_E2                 38 1998  5.600000e-01 2.400000e-01
## part_01_shape_sqrt_E1               39 1998  7.530000e+00 5.920000e+00
## part_01_shape_sqrt_E2               40 1998  4.140000e+00 2.690000e+00
## part_01_shape_sqrt_E3               41 1998  2.710000e+00 1.370000e+00
## part_01_density_O3                  42 1998  6.662733e+05 2.164257e+06
## part_01_density_O4                  43 1998  7.280237e+11 4.269001e+12
## part_01_density_O5                  44 1998  2.431407e+17 1.900021e+18
## part_01_density_FL                  45 1998  5.986091e+14 4.305523e+15
## part_01_density_O3_norm             46 1998  7.500000e-01 6.000000e-01
## part_01_density_O4_norm             47 1998  1.400000e-01 2.100000e-01
## part_01_density_O5_norm             48 1998  1.000000e-02 2.000000e-02
## part_01_density_FL_norm             49 1998  5.700000e-01 5.800000e+00
## part_01_density_I1                  50 1998  7.349638e+08 3.962633e+09
## part_01_density_I2                  51 1998  9.488806e+17 9.828102e+18
## part_01_density_I3                  52 1998  1.226171e+19 1.187948e+20
## part_01_density_I4                  53 1998  4.053431e+14 3.270031e+15
## part_01_density_I5                  54 1998  2.764992e+14 2.765489e+15
## part_01_density_I6                  55 1998  5.538139e+15 4.847401e+16
## part_01_density_I1_norm             56 1998  1.630000e+00 4.470000e+00
## part_01_density_I2_norm             57 1998  1.070000e+00 1.459000e+01
## part_01_density_I3_norm             58 1998  1.916000e+01 2.577800e+02
## part_01_density_I4_norm             59 1998  5.100000e-01 5.640000e+00
## part_01_density_I5_norm             60 1998  4.800000e-01 5.540000e+00
## part_01_density_I6_norm             61 1998  2.290000e+00 1.668000e+01
## part_01_density_M000                62 1998  1.991100e+03 2.799320e+03
## part_01_density_CI                  63 1998 -2.000000e-02 5.370000e+00
## part_01_density_E3_E1               64 1998  2.600000e-01 2.100000e-01
## part_01_density_E2_E1               65 1998  4.400000e-01 2.600000e-01
## part_01_density_E3_E2               66 1998  5.600000e-01 2.400000e-01
## part_01_density_sqrt_E1             67 1998  7.230000e+00 5.780000e+00
## part_01_density_sqrt_E2             68 1998  3.950000e+00 2.590000e+00
## part_01_density_sqrt_E3             69 1998  2.580000e+00 1.290000e+00
## part_01_shape_Z_7_3                 70 1998  3.717000e+01 3.388000e+01
## part_01_shape_Z_0_0                 71 1998  2.323000e+01 1.577000e+01
## part_01_shape_Z_7_0                 72 1998  1.664000e+01 1.567000e+01
## part_01_shape_Z_7_1                 73 1998  2.594000e+01 2.414000e+01
## part_01_shape_Z_3_0                 74 1998  1.359000e+01 1.176000e+01
## part_01_shape_Z_5_2                 75 1998  3.138000e+01 2.703000e+01
## part_01_shape_Z_6_1                 76 1998  2.839000e+01 2.660000e+01
## part_01_shape_Z_3_1                 77 1998  2.188000e+01 1.749000e+01
## part_01_shape_Z_6_0                 78 1998  1.390000e+01 1.353000e+01
## part_01_shape_Z_2_1                 79 1998  3.369000e+01 2.553000e+01
## part_01_shape_Z_6_3                 80 1998  4.155000e+01 3.817000e+01
## part_01_shape_Z_2_0                 81 1998  2.485000e+01 1.825000e+01
## part_01_shape_Z_6_2                 82 1998  3.739000e+01 3.494000e+01
## part_01_shape_Z_5_0                 83 1998  1.681000e+01 1.560000e+01
## part_01_shape_Z_5_1                 84 1998  2.592000e+01 2.279000e+01
## part_01_shape_Z_4_2                 85 1998  3.852000e+01 3.319000e+01
## part_01_shape_Z_1_0                 86 1998  1.530000e+00 3.000000e-01
## part_01_shape_Z_4_1                 87 1998  3.292000e+01 2.888000e+01
## part_01_shape_Z_7_2                 88 1998  3.300000e+01 3.063000e+01
## part_01_shape_Z_4_0                 89 1998  1.832000e+01 1.643000e+01
## part_01_density_Z_7_3               90 1998  2.900000e+01 2.714000e+01
## part_01_density_Z_0_0               91 1998  1.784000e+01 1.251000e+01
## part_01_density_Z_7_0               92 1998  1.490000e+01 1.362000e+01
## part_01_density_Z_7_1               93 1998  2.162000e+01 2.019000e+01
## part_01_density_Z_3_0               94 1998  1.076000e+01 9.330000e+00
## part_01_density_Z_5_2               95 1998  2.417000e+01 2.130000e+01
## part_01_density_Z_6_1               96 1998  2.304000e+01 2.233000e+01
## part_01_density_Z_3_1               97 1998  1.634000e+01 1.351000e+01
## part_01_density_Z_6_0               98 1998  1.227000e+01 1.285000e+01
## part_01_density_Z_2_1               99 1998  2.599000e+01 1.975000e+01
## part_01_density_Z_6_3              100 1998  3.191000e+01 3.036000e+01
## part_01_density_Z_2_0              101 1998  2.012000e+01 1.482000e+01
## part_01_density_Z_6_2              102 1998  2.924000e+01 2.816000e+01
## part_01_density_Z_5_0              103 1998  1.433000e+01 1.298000e+01
## part_01_density_Z_5_1              104 1998  2.067000e+01 1.833000e+01
## part_01_density_Z_4_2              105 1998  2.972000e+01 2.583000e+01
## part_01_density_Z_1_0              106 1998  1.520000e+00 3.100000e-01
## part_01_density_Z_4_1              107 1998  2.609000e+01 2.283000e+01
## part_01_density_Z_7_2              108 1998  2.640000e+01 2.492000e+01
## part_01_density_Z_4_0              109 1998  1.589000e+01 1.421000e+01
## dict_atom_non_h_count              110 1998  1.387000e+01 1.461000e+01
## dict_atom_non_h_electron_sum       111 1998  1.038700e+02 9.761000e+01
## skeleton_cycle_4                   112 1998  1.130000e+00 2.188000e+01
## skeleton_diameter                  113 1998  2.479000e+01 3.046000e+01
## skeleton_cycle_6                   114 1998  4.000000e-02 9.600000e-01
## skeleton_cycle_7                   115 1998  3.000000e-02 5.900000e-01
## skeleton_closeness_006_008         116 1998  2.280000e+00 1.296000e+01
## skeleton_closeness_002_004         117 1998  3.000000e-02 6.600000e-01
## skeleton_cycle_3                   118 1998  3.400000e-01 7.510000e+00
## skeleton_avg_degree                119 1998  1.570000e+00 6.600000e-01
## skeleton_closeness_004_006         120 1998  7.700000e-01 8.180000e+00
## skeleton_closeness_010_012         121 1998  3.490000e+00 1.081000e+01
## skeleton_closeness_012_014         122 1998  3.530000e+00 1.036000e+01
## skeleton_edges                     123 1998  3.874000e+01 8.947000e+01
## skeleton_radius                    124 1998  1.270000e+01 1.527000e+01
## skeleton_cycle_8_plus              125 1998  7.700000e-01 1.555000e+01
## skeleton_closeness_020_030         126 1998  5.760000e+00 1.218000e+01
## skeleton_deg_5_plus                127 1998  1.040000e+00 2.348000e+01
## skeleton_closeness_016_018         128 1998  2.470000e+00 6.210000e+00
## skeleton_closeness_008_010         129 1998  3.230000e+00 1.291000e+01
## skeleton_closeness_018_020         130 1998  2.040000e+00 5.190000e+00
## skeleton_average_clustering        131 1998  0.000000e+00 1.000000e-02
## skeleton_closeness_040_050         132 1998  2.580000e+00 1.991000e+01
## skeleton_closeness_014_016         133 1998  3.000000e+00 8.340000e+00
## skeleton_center                    134 1998  1.740000e+00 3.190000e+00
## skeleton_closeness_000_002         135 1998  1.100000e-01 3.100000e-01
## skeleton_density                   136 1998  2.300000e-01 3.100000e-01
## skeleton_closeness_030_040         137 1998  3.030000e+00 1.136000e+01
## skeleton_deg_4                     138 1998  1.400000e-01 1.460000e+00
## skeleton_deg_0                     139 1998  1.100000e-01 3.100000e-01
## skeleton_deg_1                     140 1998  3.240000e+00 3.240000e+00
## skeleton_deg_2                     141 1998  3.091000e+01 4.566000e+01
## skeleton_deg_3                     142 1998  1.840000e+00 3.900000e+00
## skeleton_graph_clique_number       143 1998  1.900000e+00 3.400000e-01
## skeleton_nodes                     144 1998  3.729000e+01 5.678000e+01
## skeleton_cycles                    145 1998  2.450000e+00 4.901000e+01
## skeleton_cycle_5                   146 1998  1.300000e-01 2.720000e+00
## skeleton_closeness_050_plus        147 1998  4.970000e+00 5.660000e+00
## skeleton_periphery                 148 1998  2.000000e+00 9.100000e-01
## local_volume                       149 1998  8.559500e+02 1.291480e+03
## local_electrons                    150 1998  1.857000e+01 2.472000e+01
## local_mean                         151 1998  2.000000e-02 2.000000e-02
## local_std                          152 1998  1.200000e-01 1.000000e-01
## local_min                          153 1998  0.000000e+00 0.000000e+00
## local_max                          154 1998  1.360000e+00 1.760000e+00
## local_max_over_std                 155 1998  1.025000e+01 8.610000e+00
## local_skewness                     156 1998  2.200000e-01 2.000000e-01
## part_00_shape_segments_count       157 1998  4.091900e+02 2.789880e+03
## part_00_density_segments_count     158 1998  4.091900e+02 2.789880e+03
## part_00_volume                     159 1998  3.387000e+01 4.515000e+01
## part_00_electrons                  160 1998  1.832000e+01 2.452000e+01
## part_00_mean                       161 1998  5.800000e-01 4.100000e-01
## part_00_std                        162 1998  2.100000e-01 3.400000e-01
## part_00_max                        163 1998  1.360000e+00 1.760000e+00
## part_00_max_over_std               164 1998  1.025000e+01 8.610000e+00
## part_00_skewness                   165 1998  2.200000e-01 3.900000e-01
## part_00_parts                      166 1998  1.080000e+00 6.500000e-01
## part_00_shape_O3                   167 1998  1.595856e+06 4.800564e+06
## part_00_shape_O4                   168 1998  3.884792e+12 2.273499e+13
## part_00_shape_O5                   169 1998  3.135630e+18 2.738355e+19
## part_00_shape_FL                   170 1998  2.728864e+15 1.986495e+16
## part_00_shape_O3_norm              171 1998  4.900000e-01 3.000000e-01
## part_00_shape_O4_norm              172 1998  6.000000e-02 7.000000e-02
## part_00_shape_O5_norm              173 1998  0.000000e+00 0.000000e+00
## part_00_shape_FL_norm              174 1998  5.000000e-02 3.000000e-01
## part_00_shape_I1                   175 1998  1.756061e+09 8.856911e+09
## part_00_shape_I2                   176 1998  5.762420e+18 6.402750e+19
## part_00_shape_I3                   177 1998  5.945018e+19 5.573291e+20
## part_00_shape_I4                   178 1998  1.688128e+15 1.302508e+16
## part_00_shape_I5                   179 1998  9.943035e+14 9.044310e+15
## part_00_shape_I6                   180 1998  2.662962e+16 2.175653e+17
## part_00_shape_I1_norm              181 1998  5.200000e-01 8.600000e-01
## part_00_shape_I2_norm              182 1998  8.000000e-02 6.400000e-01
## part_00_shape_I3_norm              183 1998  6.900000e-01 4.840000e+00
## part_00_shape_I4_norm              184 1998  4.000000e-02 2.200000e-01
## part_00_shape_I5_norm              185 1998  3.000000e-02 1.800000e-01
## part_00_shape_I6_norm              186 1998  2.900000e-01 1.020000e+00
## part_00_shape_M000                 187 1998  4.233280e+03 5.644330e+03
## part_00_shape_CI                   188 1998 -1.000000e-02 4.260000e+00
## part_00_shape_E3_E1                189 1998  2.500000e-01 2.000000e-01
## part_00_shape_E2_E1                190 1998  4.400000e-01 2.500000e-01
## part_00_shape_E3_E2                191 1998  5.500000e-01 2.300000e-01
## part_00_shape_sqrt_E1              192 1998  8.120000e+00 5.860000e+00
## part_00_shape_sqrt_E2              193 1998  4.550000e+00 2.690000e+00
## part_00_shape_sqrt_E3              194 1998  2.990000e+00 1.380000e+00
## part_00_density_O3                 195 1998  7.902408e+05 2.456430e+06
## part_00_density_O4                 196 1998  9.696681e+11 5.494734e+12
## part_00_density_O5                 197 1998  3.701979e+17 2.816784e+18
## part_00_density_FL                 198 1998  7.554805e+14 5.288973e+15
## part_00_density_O3_norm            199 1998  7.400000e-01 5.000000e-01
## part_00_density_O4_norm            200 1998  1.400000e-01 1.900000e-01
## part_00_density_O5_norm            201 1998  1.000000e-02 2.000000e-02
## part_00_density_FL_norm            202 1998  3.200000e-01 4.480000e+00
## part_00_density_I1                 203 1998  8.709253e+08 4.537447e+09
## part_00_density_I2                 204 1998  1.294423e+18 1.299775e+19
## part_00_density_I3                 205 1998  1.586031e+19 1.517701e+20
## part_00_density_I4                 206 1998  4.997015e+14 3.900592e+15
## part_00_density_I5                 207 1998  3.291821e+14 3.188648e+15
## part_00_density_I6                 208 1998  7.169819e+15 6.179584e+16
## part_00_density_I1_norm            209 1998  1.360000e+00 3.170000e+00
## part_00_density_I2_norm            210 1998  8.700000e-01 1.845000e+01
## part_00_density_I3_norm            211 1998  8.400000e+00 1.560400e+02
## part_00_density_I4_norm            212 1998  2.500000e-01 3.900000e+00
## part_00_density_I5_norm            213 1998  2.100000e-01 3.520000e+00
## part_00_density_I6_norm            214 1998  1.350000e+00 8.910000e+00
## part_00_density_M000               215 1998  2.290550e+03 3.065070e+03
## part_00_density_CI                 216 1998  0.000000e+00 4.890000e+00
## part_00_density_E3_E1              217 1998  2.500000e-01 2.100000e-01
## part_00_density_E2_E1              218 1998  4.400000e-01 2.500000e-01
## part_00_density_E3_E2              219 1998  5.500000e-01 2.300000e-01
## part_00_density_sqrt_E1            220 1998  7.770000e+00 5.720000e+00
## part_00_density_sqrt_E2            221 1998  4.310000e+00 2.590000e+00
## part_00_density_sqrt_E3            222 1998  2.820000e+00 1.290000e+00
## part_00_shape_Z_7_3                223 1998  4.228000e+01 3.644000e+01
## part_00_shape_Z_0_0                224 1998  2.698000e+01 1.682000e+01
## part_00_shape_Z_7_0                225 1998  1.789000e+01 1.692000e+01
## part_00_shape_Z_7_1                226 1998  2.903000e+01 2.609000e+01
## part_00_shape_Z_3_0                227 1998  1.531000e+01 1.262000e+01
## part_00_shape_Z_5_2                228 1998  3.607000e+01 2.896000e+01
## part_00_shape_Z_6_1                229 1998  3.270000e+01 2.837000e+01
## part_00_shape_Z_3_1                230 1998  2.507000e+01 1.873000e+01
## part_00_shape_Z_6_0                231 1998  1.549000e+01 1.399000e+01
## part_00_shape_Z_2_1                232 1998  3.934000e+01 2.725000e+01
## part_00_shape_Z_6_3                233 1998  4.797000e+01 4.079000e+01
## part_00_shape_Z_2_0                234 1998  2.915000e+01 1.940000e+01
## part_00_shape_Z_6_2                235 1998  4.336000e+01 3.739000e+01
## part_00_shape_Z_5_0                236 1998  1.861000e+01 1.685000e+01
## part_00_shape_Z_5_1                237 1998  2.984000e+01 2.452000e+01
## part_00_shape_Z_4_2                238 1998  4.499000e+01 3.545000e+01
## part_00_shape_Z_1_0                239 1998  1.420000e+00 2.100000e-01
## part_00_shape_Z_4_1                240 1998  3.870000e+01 3.088000e+01
## part_00_shape_Z_7_2                241 1998  3.761000e+01 3.307000e+01
## part_00_shape_Z_4_0                242 1998  2.130000e+01 1.733000e+01
## part_00_density_Z_7_3              243 1998  3.129000e+01 2.805000e+01
## part_00_density_Z_0_0              244 1998  1.963000e+01 1.271000e+01
## part_00_density_Z_7_0              245 1998  1.545000e+01 1.419000e+01
## part_00_density_Z_7_1              246 1998  2.312000e+01 2.099000e+01
## part_00_density_Z_3_0              247 1998  1.140000e+01 9.590000e+00
## part_00_density_Z_5_2              248 1998  2.626000e+01 2.188000e+01
## part_00_density_Z_6_1              249 1998  2.559000e+01 2.290000e+01
## part_00_density_Z_3_1              250 1998  1.761000e+01 1.385000e+01
## part_00_density_Z_6_0              251 1998  1.334000e+01 1.300000e+01
## part_00_density_Z_2_1              252 1998  2.877000e+01 2.013000e+01
## part_00_density_Z_6_3              253 1998  3.525000e+01 3.116000e+01
## part_00_density_Z_2_0              254 1998  2.240000e+01 1.501000e+01
## part_00_density_Z_6_2              255 1998  3.251000e+01 2.895000e+01
## part_00_density_Z_5_0              256 1998  1.520000e+01 1.346000e+01
## part_00_density_Z_5_1              257 1998  2.252000e+01 1.890000e+01
## part_00_density_Z_4_2              258 1998  3.313000e+01 2.635000e+01
## part_00_density_Z_1_0              259 1998  1.410000e+00 2.100000e-01
## part_00_density_Z_4_1              260 1998  2.934000e+01 2.328000e+01
## part_00_density_Z_7_2              261 1998  2.858000e+01 2.586000e+01
## part_00_density_Z_4_0              262 1998  1.789000e+01 1.427000e+01
## part_02_shape_segments_count       263 1998  2.584900e+02 1.243440e+03
## part_02_density_segments_count     264 1998  2.584900e+02 1.243440e+03
## part_02_volume                     265 1998  2.037000e+01 3.129000e+01
## part_02_electrons                  266 1998  1.358000e+01 2.035000e+01
## part_02_mean                       267 1998  6.600000e-01 5.000000e-01
## part_02_std                        268 1998  1.900000e-01 3.500000e-01
## part_02_max                        269 1998  1.330000e+00 1.780000e+00
## part_02_max_over_std               270 1998  9.960000e+00 8.880000e+00
## part_02_skewness                   271 1998  2.000000e-01 3.900000e-01
## part_02_parts                      272 1998  1.300000e+00 1.000000e+00
## part_02_shape_O3                   273 1998  9.759130e+05 3.119039e+06
## part_02_shape_O4                   274 1998  1.532709e+12 8.920463e+12
## part_02_shape_O5                   275 1998  7.312290e+17 5.698920e+18
## part_02_shape_FL                   276 1998  1.218201e+15 8.963523e+15
## part_02_shape_O3_norm              277 1998  5.700000e-01 5.800000e-01
## part_02_shape_O4_norm              278 1998  8.000000e-02 1.300000e-01
## part_02_shape_O5_norm              279 1998  0.000000e+00 1.000000e-02
## part_02_shape_FL_norm              280 1998  1.900000e-01 1.220000e+00
## part_02_shape_I1                   281 1998  1.075973e+09 5.666619e+09
## part_02_shape_I2                   282 1998  2.217789e+18 2.747523e+19
## part_02_shape_I3                   283 1998  2.626695e+19 2.515769e+20
## part_02_shape_I4                   284 1998  8.116680e+14 6.472975e+15
## part_02_shape_I5                   285 1998  5.406464e+14 5.093899e+15
## part_02_shape_I6                   286 1998  1.169054e+16 9.760595e+16
## part_02_shape_I1_norm              287 1998  1.130000e+00 5.750000e+00
## part_02_shape_I2_norm              288 1998  1.400000e+00 2.497000e+01
## part_02_shape_I3_norm              289 1998  5.578000e+01 1.192530e+03
## part_02_shape_I4_norm              290 1998  1.600000e-01 1.210000e+00
## part_02_shape_I5_norm              291 1998  1.400000e-01 1.230000e+00
## part_02_shape_I6_norm              292 1998  3.260000e+00 5.416000e+01
## part_02_shape_M000                 293 1998  2.729110e+03 3.885280e+03
## part_02_shape_CI                   294 1998  8.000000e-02 4.920000e+00
## part_02_shape_E3_E1                295 1998  2.700000e-01 2.200000e-01
## part_02_shape_E2_E1                296 1998  4.500000e-01 2.500000e-01
## part_02_shape_E3_E2                297 1998  5.600000e-01 2.400000e-01
## part_02_shape_sqrt_E1              298 1998  7.210000e+00 5.890000e+00
## part_02_shape_sqrt_E2              299 1998  3.910000e+00 2.610000e+00
## part_02_shape_sqrt_E3              300 1998  2.550000e+00 1.320000e+00
## part_02_density_O3                 301 1998  5.857239e+05 1.888988e+06
## part_02_density_O4                 302 1998  5.655106e+11 3.283793e+12
## part_02_density_O5                 303 1998  1.648033e+17 1.284580e+18
## part_02_density_FL                 304 1998  5.065463e+14 3.511891e+15
## part_02_density_O3_norm            305 1998  7.900000e-01 1.060000e+00
## part_02_density_O4_norm            306 1998  1.500000e-01 2.800000e-01
## part_02_density_O5_norm            307 1998  1.000000e-02 2.000000e-02
## part_02_density_FL_norm            308 1998  7.400000e-01 6.350000e+00
## part_02_density_I1                 309 1998  6.450950e+08 3.417220e+09
## part_02_density_I2                 310 1998  7.128150e+17 7.355893e+18
## part_02_density_I3                 311 1998  9.512889e+18 9.027038e+19
## part_02_density_I4                 312 1998  3.577625e+14 2.735518e+15
## part_02_density_I5                 313 1998  2.585732e+14 2.376942e+15
## part_02_density_I6                 314 1998  4.316418e+15 3.687056e+16
## part_02_density_I1_norm            315 1998  3.090000e+00 2.760000e+01
## part_02_density_I2_norm            316 1998  2.853000e+01 6.216100e+02
## part_02_density_I3_norm            317 1998  1.324140e+03 2.986226e+04
## part_02_density_I4_norm            318 1998  7.200000e-01 6.670000e+00
## part_02_density_I5_norm            319 1998  7.000000e-01 6.930000e+00
## part_02_density_I6_norm            320 1998  2.986000e+01 6.044600e+02
## part_02_density_M000               321 1998  1.808840e+03 2.528110e+03
## part_02_density_CI                 322 1998  1.100000e-01 5.390000e+00
## part_02_density_E3_E1              323 1998  2.700000e-01 2.200000e-01
## part_02_density_E2_E1              324 1998  4.500000e-01 2.500000e-01
## part_02_density_E3_E2              325 1998  5.700000e-01 2.400000e-01
## part_02_density_sqrt_E1            326 1998  6.930000e+00 5.750000e+00
## part_02_density_sqrt_E2            327 1998  3.740000e+00 2.520000e+00
## part_02_density_sqrt_E3            328 1998  2.430000e+00 1.260000e+00
## part_02_shape_Z_7_3                329 1998  3.397000e+01 3.098000e+01
## part_02_shape_Z_0_0                330 1998  2.084000e+01 1.437000e+01
## part_02_shape_Z_7_0                331 1998  1.599000e+01 1.432000e+01
## part_02_shape_Z_7_1                332 1998  2.408000e+01 2.198000e+01
## part_02_shape_Z_3_0                333 1998  1.258000e+01 1.089000e+01
## part_02_shape_Z_5_2                334 1998  2.841000e+01 2.480000e+01
## part_02_shape_Z_6_1                335 1998  2.565000e+01 2.464000e+01
## part_02_shape_Z_3_1                336 1998  1.985000e+01 1.611000e+01
## part_02_shape_Z_6_0                337 1998  1.290000e+01 1.301000e+01
## part_02_shape_Z_2_1                338 1998  3.006000e+01 2.337000e+01
## part_02_shape_Z_6_3                339 1998  3.742000e+01 3.517000e+01
## part_02_shape_Z_2_0                340 1998  2.209000e+01 1.679000e+01
## part_02_shape_Z_6_2                341 1998  3.356000e+01 3.219000e+01
## part_02_shape_Z_5_0                342 1998  1.576000e+01 1.438000e+01
## part_02_shape_Z_5_1                343 1998  2.352000e+01 2.082000e+01
## part_02_shape_Z_4_2                344 1998  3.435000e+01 3.049000e+01
## part_02_shape_Z_1_0                345 1998  1.630000e+00 3.900000e-01
## part_02_shape_Z_4_1                346 1998  2.921000e+01 2.655000e+01
## part_02_shape_Z_7_2                347 1998  3.020000e+01 2.791000e+01
## part_02_shape_Z_4_0                348 1998  1.647000e+01 1.536000e+01
## part_02_density_Z_7_3              349 1998  2.775000e+01 2.582000e+01
## part_02_density_Z_0_0              350 1998  1.682000e+01 1.193000e+01
## part_02_density_Z_7_0              351 1998  1.476000e+01 1.297000e+01
## part_02_density_Z_7_1              352 1998  2.087000e+01 1.916000e+01
## part_02_density_Z_3_0              353 1998  1.046000e+01 8.990000e+00
## part_02_density_Z_5_2              354 1998  2.297000e+01 2.031000e+01
## part_02_density_Z_6_1              355 1998  2.159000e+01 2.148000e+01
## part_02_density_Z_3_1              356 1998  1.563000e+01 1.295000e+01
## part_02_density_Z_6_0              357 1998  1.171000e+01 1.269000e+01
## part_02_density_Z_2_1              358 1998  2.435000e+01 1.884000e+01
## part_02_density_Z_6_3              359 1998  2.998000e+01 2.907000e+01
## part_02_density_Z_2_0              360 1998  1.878000e+01 1.424000e+01
## part_02_density_Z_6_2              361 1998  2.733000e+01 2.693000e+01
## part_02_density_Z_5_0              362 1998  1.394000e+01 1.239000e+01
## part_02_density_Z_5_1              363 1998  1.964000e+01 1.741000e+01
## part_02_density_Z_4_2              364 1998  2.766000e+01 2.474000e+01
## part_02_density_Z_1_0              365 1998  1.630000e+00 4.000000e-01
## part_02_density_Z_4_1              366 1998  2.411000e+01 2.190000e+01
## part_02_density_Z_7_2              367 1998  2.523000e+01 2.362000e+01
## part_02_density_Z_4_0              368 1998  1.471000e+01 1.392000e+01
## part_step_FoFc_std_min             369 1998  2.800000e+00 0.000000e+00
## part_step_FoFc_std_max             370 1998  4.050000e+00 0.000000e+00
## part_step_FoFc_std_step            371 1998  5.000000e-01 0.000000e+00
##                                         median       trimmed          mad
## res_name*                         1.640000e+02  1.644600e+02 8.896000e+01
## local_res_atom_non_h_count        7.000000e+00  1.138000e+01 8.900000e+00
## local_res_atom_non_h_electron_sum 5.550000e+01  8.780000e+01 5.263000e+01
## part_01_shape_segments_count      1.500000e+01  8.322000e+01 2.076000e+01
## part_01_density_segments_count    1.500000e+01  8.322000e+01 2.076000e+01
## part_01_volume                    1.179000e+01  1.762000e+01 1.312000e+01
## part_01_electrons                 6.680000e+00  1.076000e+01 8.080000e+00
## part_01_mean                      5.400000e-01  5.700000e-01 2.500000e-01
## part_01_std                       1.100000e-01  1.400000e-01 1.000000e-01
## part_01_max                       8.700000e-01  1.020000e+00 5.600000e-01
## part_01_max_over_std              7.320000e+00  8.530000e+00 3.870000e+00
## part_01_skewness                  1.000000e-01  1.300000e-01 1.000000e-01
## part_01_parts                     1.000000e+00  1.110000e+00 0.000000e+00
## part_01_shape_O3                  6.961844e+04  3.396470e+05 9.799666e+04
## part_01_shape_O4                  1.233926e+09  9.962333e+10 1.828197e+09
## part_01_shape_O5                  6.030473e+12  7.992987e+15 8.940699e+12
## part_01_shape_FL                  1.668690e+10  2.050916e+13 2.473975e+10
## part_01_shape_O3_norm             3.600000e-01  4.500000e-01 1.700000e-01
## part_01_shape_O4_norm             3.000000e-02  5.000000e-02 2.000000e-02
## part_01_shape_O5_norm             0.000000e+00  0.000000e+00 0.000000e+00
## part_01_shape_FL_norm             0.000000e+00  3.000000e-02 1.000000e-02
## part_01_shape_I1                  4.843255e+06  1.276955e+08 7.142739e+06
## part_01_shape_I2                  3.438726e+12  1.373604e+16 5.098226e+12
## part_01_shape_I3                  1.006933e+13  6.913978e+16 1.492872e+13
## part_01_shape_I4                  9.409758e+09  1.228239e+13 1.395084e+10
## part_01_shape_I5                  2.401219e+09  5.104235e+12 3.560043e+09
## part_01_shape_I6                  1.490251e+11  1.339596e+14 2.209333e+11
## part_01_shape_I1_norm             2.100000e-01  4.000000e-01 2.000000e-01
## part_01_shape_I2_norm             1.000000e-02  3.000000e-02 1.000000e-02
## part_01_shape_I3_norm             2.000000e-02  2.000000e-01 3.000000e-02
## part_01_shape_I4_norm             0.000000e+00  2.000000e-02 0.000000e+00
## part_01_shape_I5_norm             0.000000e+00  1.000000e-02 0.000000e+00
## part_01_shape_I6_norm             4.000000e-02  1.500000e-01 4.000000e-02
## part_01_shape_M000                1.509000e+03  2.231500e+03 1.650130e+03
## part_01_shape_CI                  0.000000e+00 -4.000000e-02 9.200000e-01
## part_01_shape_E3_E1               1.900000e-01  2.300000e-01 1.900000e-01
## part_01_shape_E2_E1               4.300000e-01  4.300000e-01 3.100000e-01
## part_01_shape_E3_E2               5.800000e-01  5.700000e-01 2.700000e-01
## part_01_shape_sqrt_E1             5.370000e+00  6.520000e+00 3.670000e+00
## part_01_shape_sqrt_E2             3.310000e+00  3.710000e+00 1.840000e+00
## part_01_shape_sqrt_E3             2.460000e+00  2.530000e+00 1.090000e+00
## part_01_density_O3                3.985356e+04  1.790265e+05 5.624733e+04
## part_01_density_O4                3.678918e+08  2.844792e+10 5.451668e+08
## part_01_density_O5                1.003526e+12  1.255960e+15 1.487825e+12
## part_01_density_FL                4.149954e+09  6.036004e+12 6.152699e+09
## part_01_density_O3_norm           5.800000e-01  6.500000e-01 3.700000e-01
## part_01_density_O4_norm           8.000000e-02  1.000000e-01 8.000000e-02
## part_01_density_O5_norm           0.000000e+00  0.000000e+00 0.000000e+00
## part_01_density_FL_norm           1.000000e-02  9.000000e-02 2.000000e-02
## part_01_density_I1                2.407259e+06  6.484383e+07 3.548321e+06
## part_01_density_I2                9.980229e+11  3.488879e+15 1.479657e+12
## part_01_density_I3                2.240891e+12  1.807066e+16 3.322336e+12
## part_01_density_I4                2.498441e+09  4.145774e+12 3.704179e+09
## part_01_density_I5                8.542606e+08  2.133475e+12 1.266526e+09
## part_01_density_I6                3.925583e+10  3.583350e+13 5.819805e+10
## part_01_density_I1_norm           5.300000e-01  8.700000e-01 6.100000e-01
## part_01_density_I2_norm           4.000000e-02  1.400000e-01 6.000000e-02
## part_01_density_I3_norm           1.100000e-01  9.300000e-01 1.700000e-01
## part_01_density_I4_norm           1.000000e-02  6.000000e-02 1.000000e-02
## part_01_density_I5_norm           0.000000e+00  4.000000e-02 0.000000e+00
## part_01_density_I6_norm           1.400000e-01  4.600000e-01 1.900000e-01
## part_01_density_M000              8.553700e+02  1.359010e+03 1.020330e+03
## part_01_density_CI                0.000000e+00 -5.000000e-02 9.600000e-01
## part_01_density_E3_E1             1.900000e-01  2.300000e-01 2.000000e-01
## part_01_density_E2_E1             4.300000e-01  4.300000e-01 3.200000e-01
## part_01_density_E3_E2             5.800000e-01  5.700000e-01 2.800000e-01
## part_01_density_sqrt_E1           5.010000e+00  6.220000e+00 3.370000e+00
## part_01_density_sqrt_E2           3.110000e+00  3.520000e+00 1.690000e+00
## part_01_density_sqrt_E3           2.320000e+00  2.400000e+00 9.900000e-01
## part_01_shape_Z_7_3               2.329000e+01  3.072000e+01 1.959000e+01
## part_01_shape_Z_0_0               1.896000e+01  2.090000e+01 1.239000e+01
## part_01_shape_Z_7_0               8.930000e+00  1.337000e+01 4.710000e+00
## part_01_shape_Z_7_1               1.523000e+01  2.119000e+01 1.127000e+01
## part_01_shape_Z_3_0               9.360000e+00  1.148000e+01 7.950000e+00
## part_01_shape_Z_5_2               2.150000e+01  2.652000e+01 1.878000e+01
## part_01_shape_Z_6_1               1.740000e+01  2.374000e+01 1.575000e+01
## part_01_shape_Z_3_1               1.610000e+01  1.888000e+01 1.289000e+01
## part_01_shape_Z_6_0               8.960000e+00  1.139000e+01 7.920000e+00
## part_01_shape_Z_2_1               2.548000e+01  2.965000e+01 1.803000e+01
## part_01_shape_Z_6_3               2.642000e+01  3.496000e+01 2.350000e+01
## part_01_shape_Z_2_0               1.938000e+01  2.212000e+01 1.419000e+01
## part_01_shape_Z_6_2               2.317000e+01  3.135000e+01 2.120000e+01
## part_01_shape_Z_5_0               1.031000e+01  1.383000e+01 8.170000e+00
## part_01_shape_Z_5_1               1.743000e+01  2.175000e+01 1.569000e+01
## part_01_shape_Z_4_2               2.695000e+01  3.310000e+01 2.255000e+01
## part_01_shape_Z_1_0               1.480000e+00  1.500000e+00 3.100000e-01
## part_01_shape_Z_4_1               2.287000e+01  2.824000e+01 1.982000e+01
## part_01_shape_Z_7_2               1.983000e+01  2.708000e+01 1.630000e+01
## part_01_shape_Z_4_0               1.303000e+01  1.568000e+01 1.227000e+01
## part_01_density_Z_7_3             1.702000e+01  2.367000e+01 1.295000e+01
## part_01_density_Z_0_0             1.420000e+01  1.611000e+01 1.041000e+01
## part_01_density_Z_7_0             8.060000e+00  1.206000e+01 3.870000e+00
## part_01_density_Z_7_1             1.207000e+01  1.755000e+01 7.880000e+00
## part_01_density_Z_3_0             7.000000e+00  8.970000e+00 5.100000e+00
## part_01_density_Z_5_2             1.603000e+01  2.018000e+01 1.338000e+01
## part_01_density_Z_6_1             1.479000e+01  1.927000e+01 1.530000e+01
## part_01_density_Z_3_1             1.157000e+01  1.389000e+01 9.100000e+00
## part_01_density_Z_6_0             7.000000e+00  9.920000e+00 7.340000e+00
## part_01_density_Z_2_1             1.982000e+01  2.303000e+01 1.485000e+01
## part_01_density_Z_6_3             2.096000e+01  2.673000e+01 2.035000e+01
## part_01_density_Z_2_0             1.546000e+01  1.812000e+01 1.239000e+01
## part_01_density_Z_6_2             1.905000e+01  2.447000e+01 1.917000e+01
## part_01_density_Z_5_0             8.620000e+00  1.176000e+01 5.960000e+00
## part_01_density_Z_5_1             1.349000e+01  1.721000e+01 1.112000e+01
## part_01_density_Z_4_2             2.104000e+01  2.564000e+01 1.869000e+01
## part_01_density_Z_1_0             1.470000e+00  1.490000e+00 3.200000e-01
## part_01_density_Z_4_1             1.848000e+01  2.256000e+01 1.696000e+01
## part_01_density_Z_7_2             1.514000e+01  2.144000e+01 1.117000e+01
## part_01_density_Z_4_0             1.138000e+01  1.375000e+01 1.145000e+01
## dict_atom_non_h_count             6.500000e+00  1.144000e+01 8.150000e+00
## dict_atom_non_h_electron_sum      5.400000e+01  8.856000e+01 5.189000e+01
## skeleton_cycle_4                  0.000000e+00  0.000000e+00 0.000000e+00
## skeleton_diameter                 1.400000e+01  1.895000e+01 1.927000e+01
## skeleton_cycle_6                  0.000000e+00  0.000000e+00 0.000000e+00
## skeleton_cycle_7                  0.000000e+00  0.000000e+00 0.000000e+00
## skeleton_closeness_006_008        0.000000e+00  0.000000e+00 0.000000e+00
## skeleton_closeness_002_004        0.000000e+00  0.000000e+00 0.000000e+00
## skeleton_cycle_3                  0.000000e+00  0.000000e+00 0.000000e+00
## skeleton_avg_degree               1.880000e+00  1.700000e+00 1.900000e-01
## skeleton_closeness_004_006        0.000000e+00  0.000000e+00 0.000000e+00
## skeleton_closeness_010_012        0.000000e+00  3.500000e-01 0.000000e+00
## skeleton_closeness_012_014        0.000000e+00  6.100000e-01 0.000000e+00
## skeleton_edges                    1.400000e+01  2.415000e+01 1.927000e+01
## skeleton_radius                   7.000000e+00  9.820000e+00 8.900000e+00
## skeleton_cycle_8_plus             0.000000e+00  0.000000e+00 0.000000e+00
## skeleton_closeness_020_030        0.000000e+00  2.550000e+00 0.000000e+00
## skeleton_deg_5_plus               0.000000e+00  0.000000e+00 0.000000e+00
## skeleton_closeness_016_018        0.000000e+00  7.200000e-01 0.000000e+00
## skeleton_closeness_008_010        0.000000e+00  1.000000e-02 0.000000e+00
## skeleton_closeness_018_020        0.000000e+00  6.000000e-01 0.000000e+00
## skeleton_average_clustering       0.000000e+00  0.000000e+00 0.000000e+00
## skeleton_closeness_040_050        0.000000e+00  8.300000e-01 0.000000e+00
## skeleton_closeness_014_016        0.000000e+00  6.700000e-01 0.000000e+00
## skeleton_center                   1.000000e+00  1.480000e+00 0.000000e+00
## skeleton_closeness_000_002        0.000000e+00  2.000000e-02 0.000000e+00
## skeleton_density                  9.000000e-02  1.600000e-01 1.100000e-01
## skeleton_closeness_030_040        0.000000e+00  1.260000e+00 0.000000e+00
## skeleton_deg_4                    0.000000e+00  0.000000e+00 0.000000e+00
## skeleton_deg_0                    0.000000e+00  2.000000e-02 0.000000e+00
## skeleton_deg_1                    2.000000e+00  2.690000e+00 1.480000e+00
## skeleton_deg_2                    1.200000e+01  2.076000e+01 1.779000e+01
## skeleton_deg_3                    0.000000e+00  9.100000e-01 0.000000e+00
## skeleton_graph_clique_number      2.000000e+00  1.990000e+00 0.000000e+00
## skeleton_nodes                    1.500000e+01  2.499000e+01 1.927000e+01
## skeleton_cycles                   0.000000e+00  5.000000e-02 0.000000e+00
## skeleton_cycle_5                  0.000000e+00  0.000000e+00 0.000000e+00
## skeleton_closeness_050_plus       2.000000e+00  4.290000e+00 2.970000e+00
## skeleton_periphery                2.000000e+00  1.990000e+00 0.000000e+00
## local_volume                      3.560200e+02  5.564100e+02 2.788900e+02
## local_electrons                   8.270000e+00  1.306000e+01 9.160000e+00
## local_mean                        2.000000e-02  2.000000e-02 1.000000e-02
## local_std                         1.000000e-01  1.100000e-01 5.000000e-02
## local_min                         0.000000e+00  0.000000e+00 0.000000e+00
## local_max                         8.700000e-01  1.020000e+00 5.600000e-01
## local_max_over_std                7.320000e+00  8.530000e+00 3.870000e+00
## local_skewness                    1.700000e-01  1.900000e-01 9.000000e-02
## part_00_shape_segments_count      2.700000e+01  1.099900e+02 3.855000e+01
## part_00_density_segments_count    2.700000e+01  1.099900e+02 3.855000e+01
## part_00_volume                    1.602000e+01  2.362000e+01 1.601000e+01
## part_00_electrons                 8.260000e+00  1.283000e+01 9.050000e+00
## part_00_mean                      4.900000e-01  5.200000e-01 2.200000e-01
## part_00_std                       1.200000e-01  1.500000e-01 1.000000e-01
## part_00_max                       8.700000e-01  1.020000e+00 5.600000e-01
## part_00_max_over_std              7.320000e+00  8.530000e+00 3.870000e+00
## part_00_skewness                  1.100000e-01  1.500000e-01 1.000000e-01
## part_00_parts                     1.000000e+00  1.000000e+00 0.000000e+00
## part_00_shape_O3                  1.088046e+05  4.889417e+05 1.462700e+05
## part_00_shape_O4                  2.985592e+09  1.977372e+11 4.409820e+09
## part_00_shape_O5                  2.427133e+13  2.251168e+16 3.597856e+13
## part_00_shape_FL                  4.961518e+10  3.758728e+13 7.355320e+10
## part_00_shape_O3_norm             3.800000e-01  4.300000e-01 1.900000e-01
## part_00_shape_O4_norm             3.000000e-02  4.000000e-02 2.000000e-02
## part_00_shape_O5_norm             0.000000e+00  0.000000e+00 0.000000e+00
## part_00_shape_FL_norm             1.000000e-02  2.000000e-02 1.000000e-02
## part_00_shape_I1                  9.446722e+06  1.899634e+08 1.371335e+07
## part_00_shape_I2                  1.404288e+13  2.929708e+16 2.081666e+13
## part_00_shape_I3                  3.559439e+13  1.379398e+17 5.276854e+13
## part_00_shape_I4                  2.744858e+10  2.160144e+13 4.069212e+10
## part_00_shape_I5                  8.277881e+09  8.642807e+12 1.227263e+10
## part_00_shape_I6                  4.771941e+11  2.648001e+14 7.070909e+11
## part_00_shape_I1_norm             2.300000e-01  3.400000e-01 2.200000e-01
## part_00_shape_I2_norm             1.000000e-02  2.000000e-02 1.000000e-02
## part_00_shape_I3_norm             2.000000e-02  1.200000e-01 3.000000e-02
## part_00_shape_I4_norm             0.000000e+00  1.000000e-02 0.000000e+00
## part_00_shape_I5_norm             0.000000e+00  0.000000e+00 0.000000e+00
## part_00_shape_I6_norm             4.000000e-02  1.100000e-01 5.000000e-02
## part_00_shape_M000                2.002500e+03  2.952240e+03 2.000770e+03
## part_00_shape_CI                  0.000000e+00 -1.000000e-02 1.190000e+00
## part_00_shape_E3_E1               1.800000e-01  2.200000e-01 1.700000e-01
## part_00_shape_E2_E1               4.000000e-01  4.200000e-01 3.000000e-01
## part_00_shape_E3_E2               5.600000e-01  5.500000e-01 2.700000e-01
## part_00_shape_sqrt_E1             5.950000e+00  7.130000e+00 3.510000e+00
## part_00_shape_sqrt_E2             3.620000e+00  4.100000e+00 1.800000e+00
## part_00_shape_sqrt_E3             2.670000e+00  2.790000e+00 1.060000e+00
## part_00_density_O3                5.314900e+04  2.308805e+05 7.133399e+04
## part_00_density_O4                7.683754e+08  4.587265e+10 1.134820e+09
## part_00_density_O5                2.780591e+12  2.600260e+15 4.121989e+12
## part_00_density_FL                1.004813e+10  9.074233e+12 1.489636e+10
## part_00_density_O3_norm           6.200000e-01  6.700000e-01 3.700000e-01
## part_00_density_O4_norm           9.000000e-02  1.100000e-01 8.000000e-02
## part_00_density_O5_norm           0.000000e+00  0.000000e+00 0.000000e+00
## part_00_density_FL_norm           2.000000e-02  7.000000e-02 3.000000e-02
## part_00_density_I1                3.967919e+06  8.687225e+07 5.764071e+06
## part_00_density_I2                2.471907e+12  6.154353e+15 3.664336e+12
## part_00_density_I3                6.322244e+12  2.954105e+16 9.372702e+12
## part_00_density_I4                6.063696e+09  5.984502e+12 8.989589e+09
## part_00_density_I5                2.363541e+09  2.867547e+12 3.504143e+09
## part_00_density_I6                8.938948e+10  5.705768e+13 1.324638e+11
## part_00_density_I1_norm           5.900000e-01  8.600000e-01 6.500000e-01
## part_00_density_I2_norm           5.000000e-02  1.300000e-01 7.000000e-02
## part_00_density_I3_norm           1.500000e-01  7.500000e-01 2.200000e-01
## part_00_density_I4_norm           1.000000e-02  5.000000e-02 2.000000e-02
## part_00_density_I5_norm           0.000000e+00  2.000000e-02 1.000000e-02
## part_00_density_I6_norm           1.700000e-01  4.200000e-01 2.400000e-01
## part_00_density_M000              1.032490e+03  1.603590e+03 1.130770e+03
## part_00_density_CI                0.000000e+00 -2.000000e-02 1.260000e+00
## part_00_density_E3_E1             1.800000e-01  2.200000e-01 1.700000e-01
## part_00_density_E2_E1             4.100000e-01  4.300000e-01 3.000000e-01
## part_00_density_E3_E2             5.700000e-01  5.500000e-01 2.800000e-01
## part_00_density_sqrt_E1           5.600000e+00  6.770000e+00 3.390000e+00
## part_00_density_sqrt_E2           3.380000e+00  3.860000e+00 1.650000e+00
## part_00_density_sqrt_E3           2.500000e+00  2.620000e+00 9.300000e-01
## part_00_shape_Z_7_3               2.795000e+01  3.576000e+01 2.301000e+01
## part_00_shape_Z_0_0               2.186000e+01  2.438000e+01 1.254000e+01
## part_00_shape_Z_7_0               1.027000e+01  1.446000e+01 6.790000e+00
## part_00_shape_Z_7_1               1.825000e+01  2.414000e+01 1.520000e+01
## part_00_shape_Z_3_0               1.113000e+01  1.317000e+01 9.020000e+00
## part_00_shape_Z_5_2               2.554000e+01  3.118000e+01 2.038000e+01
## part_00_shape_Z_6_1               2.143000e+01  2.785000e+01 1.788000e+01
## part_00_shape_Z_3_1               1.894000e+01  2.196000e+01 1.377000e+01
## part_00_shape_Z_6_0               1.039000e+01  1.298000e+01 8.350000e+00
## part_00_shape_Z_2_1               3.000000e+01  3.501000e+01 1.853000e+01
## part_00_shape_Z_6_3               3.195000e+01  4.116000e+01 2.499000e+01
## part_00_shape_Z_2_0               2.323000e+01  2.622000e+01 1.478000e+01
## part_00_shape_Z_6_2               2.852000e+01  3.714000e+01 2.318000e+01
## part_00_shape_Z_5_0               1.237000e+01  1.553000e+01 1.108000e+01
## part_00_shape_Z_5_1               2.124000e+01  2.567000e+01 1.790000e+01
## part_00_shape_Z_4_2               3.265000e+01  3.940000e+01 2.379000e+01
## part_00_shape_Z_1_0               1.400000e+00  1.410000e+00 2.200000e-01
## part_00_shape_Z_4_1               2.795000e+01  3.389000e+01 2.176000e+01
## part_00_shape_Z_7_2               2.458000e+01  3.161000e+01 2.080000e+01
## part_00_shape_Z_4_0               1.619000e+01  1.864000e+01 1.339000e+01
## part_00_density_Z_7_3             2.016000e+01  2.610000e+01 1.674000e+01
## part_00_density_Z_0_0             1.570000e+01  1.779000e+01 1.002000e+01
## part_00_density_Z_7_0             8.860000e+00  1.260000e+01 5.430000e+00
## part_00_density_Z_7_1             1.440000e+01  1.913000e+01 1.144000e+01
## part_00_density_Z_3_0             7.890000e+00  9.660000e+00 6.270000e+00
## part_00_density_Z_5_2             1.825000e+01  2.242000e+01 1.509000e+01
## part_00_density_Z_6_1             1.805000e+01  2.189000e+01 1.773000e+01
## part_00_density_Z_3_1             1.291000e+01  1.522000e+01 9.720000e+00
## part_00_density_Z_6_0             8.570000e+00  1.109000e+01 8.520000e+00
## part_00_density_Z_2_1             2.238000e+01  2.570000e+01 1.476000e+01
## part_00_density_Z_6_3             2.457000e+01  3.012000e+01 2.219000e+01
## part_00_density_Z_2_0             1.766000e+01  2.033000e+01 1.217000e+01
## part_00_density_Z_6_2             2.279000e+01  2.783000e+01 2.117000e+01
## part_00_density_Z_5_0             1.002000e+01  1.269000e+01 8.080000e+00
## part_00_density_Z_5_1             1.585000e+01  1.921000e+01 1.350000e+01
## part_00_density_Z_4_2             2.431000e+01  2.906000e+01 1.871000e+01
## part_00_density_Z_1_0             1.380000e+00  1.400000e+00 2.200000e-01
## part_00_density_Z_4_1             2.176000e+01  2.586000e+01 1.722000e+01
## part_00_density_Z_7_2             1.832000e+01  2.375000e+01 1.540000e+01
## part_00_density_Z_4_0             1.346000e+01  1.588000e+01 1.142000e+01
## part_02_shape_segments_count      9.000000e+00  5.966000e+01 1.186000e+01
## part_02_density_segments_count    9.000000e+00  5.966000e+01 1.186000e+01
## part_02_volume                    8.860000e+00  1.308000e+01 1.103000e+01
## part_02_electrons                 5.210000e+00  8.930000e+00 7.030000e+00
## part_02_mean                      5.800000e-01  6.000000e-01 2.900000e-01
## part_02_std                       9.000000e-02  1.300000e-01 1.000000e-01
## part_02_max                       8.600000e-01  1.010000e+00 6.100000e-01
## part_02_max_over_std              7.320000e+00  8.530000e+00 3.870000e+00
## part_02_skewness                  8.000000e-02  1.200000e-01 1.000000e-01
## part_02_parts                     1.000000e+00  1.160000e+00 0.000000e+00
## part_02_shape_O3                  5.604858e+04  2.912079e+05 8.006494e+04
## part_02_shape_O4                  8.896490e+08  8.247212e+10 1.318707e+09
## part_02_shape_O5                  3.488254e+12  6.393617e+15 5.171682e+12
## part_02_shape_FL                  1.096939e+10  2.061133e+13 1.626321e+10
## part_02_shape_O3_norm             3.500000e-01  4.700000e-01 1.700000e-01
## part_02_shape_O4_norm             3.000000e-02  5.000000e-02 2.000000e-02
## part_02_shape_O5_norm             0.000000e+00  0.000000e+00 0.000000e+00
## part_02_shape_FL_norm             0.000000e+00  4.000000e-02 1.000000e-02
## part_02_shape_I1                  4.100051e+06  1.240199e+08 6.064472e+06
## part_02_shape_I2                  2.469994e+12  1.343135e+16 3.662011e+12
## part_02_shape_I3                  7.215745e+12  7.072202e+16 1.069806e+13
## part_02_shape_I4                  6.246732e+09  1.319906e+13 9.261403e+09
## part_02_shape_I5                  1.774946e+09  6.469809e+12 2.631535e+09
## part_02_shape_I6                  1.121576e+11  1.252071e+14 1.662839e+11
## part_02_shape_I1_norm             2.100000e-01  5.000000e-01 2.100000e-01
## part_02_shape_I2_norm             1.000000e-02  5.000000e-02 1.000000e-02
## part_02_shape_I3_norm             2.000000e-02  4.300000e-01 3.000000e-02
## part_02_shape_I4_norm             0.000000e+00  3.000000e-02 0.000000e+00
## part_02_shape_I5_norm             0.000000e+00  2.000000e-02 0.000000e+00
## part_02_shape_I6_norm             4.000000e-02  2.400000e-01 5.000000e-02
## part_02_shape_M000                1.268500e+03  1.849980e+03 1.459620e+03
## part_02_shape_CI                  0.000000e+00 -1.000000e-02 6.700000e-01
## part_02_shape_E3_E1               2.100000e-01  2.500000e-01 2.200000e-01
## part_02_shape_E2_E1               4.400000e-01  4.500000e-01 3.100000e-01
## part_02_shape_E3_E2               6.000000e-01  5.700000e-01 2.700000e-01
## part_02_shape_sqrt_E1             5.050000e+00  6.210000e+00 3.740000e+00
## part_02_shape_sqrt_E2             3.090000e+00  3.500000e+00 1.880000e+00
## part_02_shape_sqrt_E3             2.340000e+00  2.370000e+00 1.080000e+00
## part_02_density_O3                3.351362e+04  1.682462e+05 4.801125e+04
## part_02_density_O4                3.247812e+08  2.855905e+10 4.814393e+08
## part_02_density_O5                7.848645e+11  1.389370e+15 1.163640e+12
## part_02_density_FL                3.541371e+09  7.916870e+12 5.250436e+09
## part_02_density_O3_norm           5.400000e-01  6.400000e-01 3.700000e-01
## part_02_density_O4_norm           7.000000e-02  1.000000e-01 7.000000e-02
## part_02_density_O5_norm           0.000000e+00  0.000000e+00 0.000000e+00
## part_02_density_FL_norm           1.000000e-02  1.200000e-01 1.000000e-02
## part_02_density_I1                2.226823e+06  6.893768e+07 3.293520e+06
## part_02_density_I2                8.191582e+11  4.427902e+15 1.214483e+12
## part_02_density_I3                1.940805e+12  2.451833e+16 2.877437e+12
## part_02_density_I4                2.400466e+09  5.669767e+12 3.558930e+09
## part_02_density_I5                8.157918e+08  3.134155e+12 1.209493e+09
## part_02_density_I6                3.755797e+10  4.270227e+13 5.568312e+10
## part_02_density_I1_norm           4.500000e-01  9.500000e-01 5.500000e-01
## part_02_density_I2_norm           3.000000e-02  1.700000e-01 5.000000e-02
## part_02_density_I3_norm           9.000000e-02  1.500000e+00 1.400000e-01
## part_02_density_I4_norm           1.000000e-02  9.000000e-02 1.000000e-02
## part_02_density_I5_norm           0.000000e+00  6.000000e-02 0.000000e+00
## part_02_density_I6_norm           1.200000e-01  5.800000e-01 1.700000e-01
## part_02_density_M000              7.777000e+02  1.247440e+03 9.701600e+02
## part_02_density_CI                0.000000e+00  1.000000e-02 7.000000e-01
## part_02_density_E3_E1             2.100000e-01  2.500000e-01 2.200000e-01
## part_02_density_E2_E1             4.400000e-01  4.500000e-01 3.200000e-01
## part_02_density_E3_E2             6.000000e-01  5.800000e-01 2.700000e-01
## part_02_density_sqrt_E1           4.740000e+00  5.940000e+00 3.490000e+00
## part_02_density_sqrt_E2           2.900000e+00  3.320000e+00 1.680000e+00
## part_02_density_sqrt_E3           2.230000e+00  2.260000e+00 9.600000e-01
## part_02_shape_Z_7_3               2.064000e+01  2.794000e+01 1.589000e+01
## part_02_shape_Z_0_0               1.717000e+01  1.876000e+01 1.163000e+01
## part_02_shape_Z_7_0               9.040000e+00  1.306000e+01 4.470000e+00
## part_02_shape_Z_7_1               1.371000e+01  1.969000e+01 8.860000e+00
## part_02_shape_Z_3_0               8.210000e+00  1.057000e+01 6.470000e+00
## part_02_shape_Z_5_2               1.893000e+01  2.379000e+01 1.607000e+01
## part_02_shape_Z_6_1               1.537000e+01  2.139000e+01 1.481000e+01
## part_02_shape_Z_3_1               1.431000e+01  1.701000e+01 1.194000e+01
## part_02_shape_Z_6_0               7.940000e+00  1.048000e+01 7.500000e+00
## part_02_shape_Z_2_1               2.267000e+01  2.640000e+01 1.704000e+01
## part_02_shape_Z_6_3               2.352000e+01  3.132000e+01 2.203000e+01
## part_02_shape_Z_2_0               1.720000e+01  1.964000e+01 1.356000e+01
## part_02_shape_Z_6_2               2.040000e+01  2.797000e+01 1.965000e+01
## part_02_shape_Z_5_0               8.960000e+00  1.296000e+01 6.330000e+00
## part_02_shape_Z_5_1               1.540000e+01  1.959000e+01 1.281000e+01
## part_02_shape_Z_4_2               2.311000e+01  2.934000e+01 2.074000e+01
## part_02_shape_Z_1_0               1.580000e+00  1.600000e+00 3.800000e-01
## part_02_shape_Z_4_1               1.943000e+01  2.490000e+01 1.792000e+01
## part_02_shape_Z_7_2               1.775000e+01  2.467000e+01 1.308000e+01
## part_02_shape_Z_4_0               1.087000e+01  1.395000e+01 1.101000e+01
## part_02_density_Z_7_3             1.602000e+01  2.253000e+01 1.105000e+01
## part_02_density_Z_0_0             1.347000e+01  1.520000e+01 1.040000e+01
## part_02_density_Z_7_0             8.670000e+00  1.202000e+01 4.020000e+00
## part_02_density_Z_7_1             1.148000e+01  1.692000e+01 6.640000e+00
## part_02_density_Z_3_0             6.620000e+00  8.710000e+00 4.410000e+00
## part_02_density_Z_5_2             1.487000e+01  1.904000e+01 1.165000e+01
## part_02_density_Z_6_1             1.286000e+01  1.795000e+01 1.374000e+01
## part_02_density_Z_3_1             1.100000e+01  1.321000e+01 8.540000e+00
## part_02_density_Z_6_0             5.970000e+00  9.360000e+00 6.510000e+00
## part_02_density_Z_2_1             1.847000e+01  2.156000e+01 1.456000e+01
## part_02_density_Z_6_3             1.858000e+01  2.498000e+01 1.907000e+01
## part_02_density_Z_2_0             1.433000e+01  1.689000e+01 1.221000e+01
## part_02_density_Z_6_2             1.674000e+01  2.272000e+01 1.771000e+01
## part_02_density_Z_5_0             8.010000e+00  1.142000e+01 4.920000e+00
## part_02_density_Z_5_1             1.244000e+01  1.623000e+01 9.370000e+00
## part_02_density_Z_4_2             1.897000e+01  2.371000e+01 1.833000e+01
## part_02_density_Z_1_0             1.570000e+00  1.590000e+00 3.900000e-01
## part_02_density_Z_4_1             1.660000e+01  2.070000e+01 1.686000e+01
## part_02_density_Z_7_2             1.446000e+01  2.039000e+01 9.700000e+00
## part_02_density_Z_4_0             1.007000e+01  1.254000e+01 1.124000e+01
## part_step_FoFc_std_min            2.800000e+00  2.800000e+00 0.000000e+00
## part_step_FoFc_std_max            4.050000e+00  4.050000e+00 0.000000e+00
## part_step_FoFc_std_step           5.000000e-01  5.000000e-01 0.000000e+00
##                                            min          max        range
## res_name*                                 1.00 2.850000e+02 2.840000e+02
## local_res_atom_non_h_count                1.00 9.100000e+01 9.000000e+01
## local_res_atom_non_h_electron_sum         7.00 6.170000e+02 6.100000e+02
## part_01_shape_segments_count              0.00 6.920200e+04 6.920200e+04
## part_01_density_segments_count            0.00 6.920200e+04 6.920200e+04
## part_01_volume                            0.00 2.433600e+02 2.433600e+02
## part_01_electrons                         0.00 1.576400e+02 1.576400e+02
## part_01_mean                              0.00 5.220000e+00 5.220000e+00
## part_01_std                               0.00 5.590000e+00 5.590000e+00
## part_01_max                               0.00 2.716000e+01 2.716000e+01
## part_01_max_over_std                      0.00 1.017200e+02 1.017200e+02
## part_01_skewness                          0.00 6.690000e+00 6.690000e+00
## part_01_parts                             0.00 2.100000e+01 2.100000e+01
## part_01_shape_O3                         89.25 4.165646e+07 4.165637e+07
## part_01_shape_O4                       2216.00 2.322135e+14 2.322135e+14
## part_01_shape_O5                      14130.00 2.506764e+20 2.506764e+20
## part_01_shape_FL                         65.43 2.635300e+17 2.635300e+17
## part_01_shape_O3_norm                     0.23 3.580000e+00 3.350000e+00
## part_01_shape_O4_norm                     0.02 1.540000e+00 1.530000e+00
## part_01_shape_O5_norm                     0.00 8.000000e-02 8.000000e-02
## part_01_shape_FL_norm                     0.00 2.574000e+01 2.574000e+01
## part_01_shape_I1                        339.48 9.501688e+10 9.501688e+10
## part_01_shape_I2                      21129.61 1.397133e+21 1.397133e+21
## part_01_shape_I3                      35303.34 6.592183e+21 6.592183e+21
## part_01_shape_I4                         29.81 1.982877e+17 1.982877e+17
## part_01_shape_I5                          6.06 1.547928e+17 1.547928e+17
## part_01_shape_I6                      13073.36 2.349659e+18 2.349659e+18
## part_01_shape_I1_norm                     0.06 2.130000e+01 2.124000e+01
## part_01_shape_I2_norm                     0.00 2.791000e+01 2.791000e+01
## part_01_shape_I3_norm                     0.00 3.915300e+02 3.915300e+02
## part_01_shape_I4_norm                     0.00 2.697000e+01 2.697000e+01
## part_01_shape_I5_norm                     0.00 2.780000e+01 2.780000e+01
## part_01_shape_I6_norm                     0.00 6.384000e+01 6.383000e+01
## part_01_shape_M000                       32.00 3.042000e+04 3.038800e+04
## part_01_shape_CI                        -46.43 4.729000e+01 9.373000e+01
## part_01_shape_E3_E1                       0.01 9.800000e-01 9.700000e-01
## part_01_shape_E2_E1                       0.02 9.900000e-01 9.800000e-01
## part_01_shape_E3_E2                       0.03 1.000000e+00 9.600000e-01
## part_01_shape_sqrt_E1                     1.15 3.625000e+01 3.510000e+01
## part_01_shape_sqrt_E2                     0.80 1.805000e+01 1.725000e+01
## part_01_shape_sqrt_E3                     0.56 9.210000e+00 8.660000e+00
## part_01_density_O3                       22.83 2.294476e+07 2.294474e+07
## part_01_density_O4                      145.03 7.348530e+13 7.348530e+13
## part_01_density_O5                      236.79 4.557089e+19 4.557089e+19
## part_01_density_FL                        5.11 7.699235e+16 7.699235e+16
## part_01_density_O3_norm                   0.05 8.070000e+00 8.020000e+00
## part_01_density_O4_norm                   0.00 5.070000e+00 5.070000e+00
## part_01_density_O5_norm                   0.00 5.000000e-01 5.000000e-01
## part_01_density_FL_norm                   0.00 2.100700e+02 2.100700e+02
## part_01_density_I1                       86.58 4.981838e+10 4.981838e+10
## part_01_density_I2                     1374.54 2.861432e+20 2.861432e+20
## part_01_density_I3                     2354.70 2.039374e+21 2.039374e+21
## part_01_density_I4                        2.23 6.462729e+16 6.462729e+16
## part_01_density_I5                        0.31 6.385940e+16 6.385940e+16
## part_01_density_I6                      852.68 7.736718e+17 7.736718e+17
## part_01_density_I1_norm                   0.00 1.053400e+02 1.053400e+02
## part_01_density_I2_norm                   0.00 6.034400e+02 6.034400e+02
## part_01_density_I3_norm                   0.00 7.915240e+03 7.915240e+03
## part_01_density_I4_norm                   0.00 2.001900e+02 2.001900e+02
## part_01_density_I5_norm                   0.00 1.936100e+02 1.936100e+02
## part_01_density_I6_norm                   0.00 4.571900e+02 4.571900e+02
## part_01_density_M000                      8.23 1.970525e+04 1.969702e+04
## part_01_density_CI                      -51.41 5.938000e+01 1.107900e+02
## part_01_density_E3_E1                     0.01 9.800000e-01 9.700000e-01
## part_01_density_E2_E1                     0.02 1.000000e+00 9.800000e-01
## part_01_density_E3_E2                     0.04 1.000000e+00 9.600000e-01
## part_01_density_sqrt_E1                   1.14 3.493000e+01 3.378000e+01
## part_01_density_sqrt_E2                   0.80 1.739000e+01 1.659000e+01
## part_01_density_sqrt_E3                   0.55 9.390000e+00 8.840000e+00
## part_01_shape_Z_7_3                       7.68 1.797000e+02 1.720200e+02
## part_01_shape_Z_0_0                       2.76 8.522000e+01 8.245000e+01
## part_01_shape_Z_7_0                       1.56 1.060000e+02 1.044400e+02
## part_01_shape_Z_7_1                       5.52 1.366600e+02 1.311400e+02
## part_01_shape_Z_3_0                       1.10 7.089000e+01 6.980000e+01
## part_01_shape_Z_5_2                       5.77 1.458900e+02 1.401200e+02
## part_01_shape_Z_6_1                       1.80 1.547400e+02 1.529400e+02
## part_01_shape_Z_3_1                       3.70 1.003600e+02 9.666000e+01
## part_01_shape_Z_6_0                       0.13 7.558000e+01 7.544000e+01
## part_01_shape_Z_2_1                       2.79 1.460700e+02 1.432700e+02
## part_01_shape_Z_6_3                       4.05 2.224800e+02 2.184200e+02
## part_01_shape_Z_2_0                       1.41 9.706000e+01 9.566000e+01
## part_01_shape_Z_6_2                       3.11 1.931300e+02 1.900300e+02
## part_01_shape_Z_5_0                       2.02 9.489000e+01 9.287000e+01
## part_01_shape_Z_5_1                       3.80 1.211500e+02 1.173400e+02
## part_01_shape_Z_4_2                       3.08 1.902800e+02 1.872000e+02
## part_01_shape_Z_1_0                       0.84 2.820000e+00 1.970000e+00
## part_01_shape_Z_4_1                       2.00 1.590400e+02 1.570400e+02
## part_01_shape_Z_7_2                       6.76 1.604600e+02 1.537000e+02
## part_01_shape_Z_4_0                       0.25 8.867000e+01 8.842000e+01
## part_01_density_Z_7_3                     6.16 1.480400e+02 1.418800e+02
## part_01_density_Z_0_0                     1.40 6.859000e+01 6.719000e+01
## part_01_density_Z_7_0                     2.64 8.467000e+01 8.204000e+01
## part_01_density_Z_7_1                     4.47 1.108800e+02 1.064100e+02
## part_01_density_Z_3_0                     1.71 5.888000e+01 5.717000e+01
## part_01_density_Z_5_2                     4.79 1.214700e+02 1.166800e+02
## part_01_density_Z_6_1                     0.90 1.201600e+02 1.192600e+02
## part_01_density_Z_3_1                     2.99 8.267000e+01 7.968000e+01
## part_01_density_Z_6_0                     0.06 7.012000e+01 7.006000e+01
## part_01_density_Z_2_1                     1.42 1.134800e+02 1.120600e+02
## part_01_density_Z_6_3                     2.05 1.735800e+02 1.715300e+02
## part_01_density_Z_2_0                     0.54 7.743000e+01 7.689000e+01
## part_01_density_Z_6_2                     1.57 1.594500e+02 1.578800e+02
## part_01_density_Z_5_0                     2.05 8.068000e+01 7.863000e+01
## part_01_density_Z_5_1                     3.88 1.032900e+02 9.940000e+01
## part_01_density_Z_4_2                     1.58 1.494100e+02 1.478300e+02
## part_01_density_Z_1_0                     0.81 2.820000e+00 2.010000e+00
## part_01_density_Z_4_1                     0.90 1.296200e+02 1.287200e+02
## part_01_density_Z_7_2                     5.46 1.329300e+02 1.274800e+02
## part_01_density_Z_4_0                     0.10 7.350000e+01 7.340000e+01
## dict_atom_non_h_count                     0.00 1.040000e+02 1.040000e+02
## dict_atom_non_h_electron_sum              0.00 6.940000e+02 6.940000e+02
## skeleton_cycle_4                          0.00 6.300000e+02 6.300000e+02
## skeleton_diameter                         0.00 2.020000e+02 2.020000e+02
## skeleton_cycle_6                          0.00 2.700000e+01 2.700000e+01
## skeleton_cycle_7                          0.00 1.700000e+01 1.700000e+01
## skeleton_closeness_006_008                0.00 1.600000e+02 1.600000e+02
## skeleton_closeness_002_004                0.00 1.900000e+01 1.900000e+01
## skeleton_cycle_3                          0.00 1.910000e+02 1.910000e+02
## skeleton_avg_degree                       0.00 5.980000e+00 5.980000e+00
## skeleton_closeness_004_006                0.00 2.070000e+02 2.070000e+02
## skeleton_closeness_010_012                0.00 9.100000e+01 9.100000e+01
## skeleton_closeness_012_014                0.00 1.210000e+02 1.210000e+02
## skeleton_edges                            0.00 1.996000e+03 1.996000e+03
## skeleton_radius                           0.00 1.010000e+02 1.010000e+02
## skeleton_cycle_8_plus                     0.00 4.240000e+02 4.240000e+02
## skeleton_closeness_020_030                0.00 8.600000e+01 8.600000e+01
## skeleton_deg_5_plus                       0.00 6.330000e+02 6.330000e+02
## skeleton_closeness_016_018                0.00 5.600000e+01 5.600000e+01
## skeleton_closeness_008_010                0.00 1.090000e+02 1.090000e+02
## skeleton_closeness_018_020                0.00 6.000000e+01 6.000000e+01
## skeleton_average_clustering               0.00 1.200000e-01 1.200000e-01
## skeleton_closeness_040_050                0.00 5.200000e+02 5.200000e+02
## skeleton_closeness_014_016                0.00 9.200000e+01 9.200000e+01
## skeleton_center                           1.00 8.400000e+01 8.300000e+01
## skeleton_closeness_000_002                0.00 1.000000e+00 1.000000e+00
## skeleton_density                          0.00 1.000000e+00 1.000000e+00
## skeleton_closeness_030_040                0.00 4.300000e+02 4.300000e+02
## skeleton_deg_4                            0.00 3.600000e+01 3.600000e+01
## skeleton_deg_0                            0.00 1.000000e+00 1.000000e+00
## skeleton_deg_1                            0.00 3.100000e+01 3.100000e+01
## skeleton_deg_2                            0.00 3.200000e+02 3.200000e+02
## skeleton_deg_3                            0.00 3.900000e+01 3.900000e+01
## skeleton_graph_clique_number              1.00 4.000000e+00 3.000000e+00
## skeleton_nodes                            1.00 6.680000e+02 6.670000e+02
## skeleton_cycles                           0.00 1.329000e+03 1.329000e+03
## skeleton_cycle_5                          0.00 6.700000e+01 6.700000e+01
## skeleton_closeness_050_plus               0.00 2.100000e+01 2.100000e+01
## skeleton_periphery                        1.00 3.500000e+01 3.400000e+01
## local_volume                             97.34 1.186159e+04 1.176426e+04
## local_electrons                           0.36 1.713300e+02 1.709700e+02
## local_mean                                0.00 2.400000e-01 2.400000e-01
## local_std                                 0.02 1.080000e+00 1.060000e+00
## local_min                                 0.00 0.000000e+00 0.000000e+00
## local_max                                 0.11 2.716000e+01 2.705000e+01
## local_max_over_std                        3.13 1.017200e+02 9.860000e+01
## local_skewness                            0.03 2.360000e+00 2.330000e+00
## part_00_shape_segments_count              1.00 1.145770e+05 1.145760e+05
## part_00_density_segments_count            1.00 1.145770e+05 1.145760e+05
## part_00_volume                            2.05 3.046700e+02 3.026200e+02
## part_00_electrons                         0.36 1.701100e+02 1.697500e+02
## part_00_mean                              0.10 4.550000e+00 4.450000e+00
## part_00_std                               0.00 5.240000e+00 5.240000e+00
## part_00_max                               0.11 2.716000e+01 2.705000e+01
## part_00_max_over_std                      3.13 1.017200e+02 9.860000e+01
## part_00_skewness                          0.00 6.650000e+00 6.640000e+00
## part_00_parts                             1.00 2.100000e+01 2.000000e+01
## part_00_shape_O3                       2507.42 4.934517e+07 4.934266e+07
## part_00_shape_O4                    2028051.23 3.963663e+14 3.963663e+14
## part_00_shape_O5                  528951831.90 7.138074e+20 7.138074e+20
## part_00_shape_FL                     190921.02 3.849338e+17 3.849338e+17
## part_00_shape_O3_norm                     0.23 2.790000e+00 2.560000e+00
## part_00_shape_O4_norm                     0.02 1.370000e+00 1.350000e+00
## part_00_shape_O5_norm                     0.00 6.000000e-02 6.000000e-02
## part_00_shape_FL_norm                     0.00 1.130000e+01 1.130000e+01
## part_00_shape_I1                      30313.66 1.163570e+11 1.163569e+11
## part_00_shape_I2                  230223141.60 1.976908e+21 1.976908e+21
## part_00_shape_I3                  216835632.70 9.674008e+21 9.674008e+21
## part_00_shape_I4                      77911.39 2.842231e+17 2.842231e+17
## part_00_shape_I5                        876.44 2.170827e+17 2.170827e+17
## part_00_shape_I6                   26982498.61 3.257909e+18 3.257909e+18
## part_00_shape_I1_norm                     0.06 1.717000e+01 1.711000e+01
## part_00_shape_I2_norm                     0.00 2.590000e+01 2.590000e+01
## part_00_shape_I3_norm                     0.00 1.719500e+02 1.719400e+02
## part_00_shape_I4_norm                     0.00 7.900000e+00 7.900000e+00
## part_00_shape_I5_norm                     0.00 5.640000e+00 5.640000e+00
## part_00_shape_I6_norm                     0.00 2.842000e+01 2.841000e+01
## part_00_shape_M000                      256.00 3.808400e+04 3.782800e+04
## part_00_shape_CI                        -36.84 2.782000e+01 6.466000e+01
## part_00_shape_E3_E1                       0.01 9.800000e-01 9.700000e-01
## part_00_shape_E2_E1                       0.02 1.000000e+00 9.800000e-01
## part_00_shape_E3_E2                       0.03 9.900000e-01 9.600000e-01
## part_00_shape_sqrt_E1                     1.95 3.660000e+01 3.466000e+01
## part_00_shape_sqrt_E2                     1.23 1.873000e+01 1.749000e+01
## part_00_shape_sqrt_E3                     1.04 9.560000e+00 8.510000e+00
## part_00_density_O3                      473.57 2.471487e+07 2.471440e+07
## part_00_density_O4                    65562.68 8.971522e+13 8.971521e+13
## part_00_density_O5                  2774641.70 6.328716e+19 6.328716e+19
## part_00_density_FL                     6632.07 9.725088e+16 9.725088e+16
## part_00_density_O3_norm                   0.05 5.630000e+00 5.570000e+00
## part_00_density_O4_norm                   0.00 5.690000e+00 5.690000e+00
## part_00_density_O5_norm                   0.00 5.700000e-01 5.700000e-01
## part_00_density_FL_norm                   0.00 1.974900e+02 1.974900e+02
## part_00_density_I1                     6149.24 5.394538e+10 5.394537e+10
## part_00_density_I2                  8128643.59 3.507718e+20 3.507718e+20
## part_00_density_I3                  9396579.27 2.377636e+21 2.377636e+21
## part_00_density_I4                     2778.48 7.447342e+16 7.447342e+16
## part_00_density_I5                      209.43 7.340522e+16 7.340522e+16
## part_00_density_I6                  1109958.90 9.856860e+17 9.856860e+17
## part_00_density_I1_norm                   0.00 1.027800e+02 1.027700e+02
## part_00_density_I2_norm                   0.00 8.189300e+02 8.189300e+02
## part_00_density_I3_norm                   0.00 6.758270e+03 6.758270e+03
## part_00_density_I4_norm                   0.00 1.713100e+02 1.713100e+02
## part_00_density_I5_norm                   0.00 1.538600e+02 1.538600e+02
## part_00_density_I6_norm                   0.00 3.505200e+02 3.505200e+02
## part_00_density_M000                     45.14 2.126414e+04 2.121900e+04
## part_00_density_CI                      -43.46 3.353000e+01 7.699000e+01
## part_00_density_E3_E1                     0.01 9.800000e-01 9.600000e-01
## part_00_density_E2_E1                     0.02 1.000000e+00 9.800000e-01
## part_00_density_E3_E2                     0.04 1.000000e+00 9.600000e-01
## part_00_density_sqrt_E1                   1.84 3.492000e+01 3.308000e+01
## part_00_density_sqrt_E2                   1.22 1.808000e+01 1.685000e+01
## part_00_density_sqrt_E3                   1.03 9.420000e+00 8.390000e+00
## part_00_shape_Z_7_3                       8.04 2.002700e+02 1.922300e+02
## part_00_shape_Z_0_0                       7.82 9.535000e+01 8.753000e+01
## part_00_shape_Z_7_0                       2.38 1.127200e+02 1.103400e+02
## part_00_shape_Z_7_1                       5.58 1.470700e+02 1.414900e+02
## part_00_shape_Z_3_0                       1.72 7.518000e+01 7.346000e+01
## part_00_shape_Z_5_2                       6.21 1.573400e+02 1.511300e+02
## part_00_shape_Z_6_1                       3.01 1.663500e+02 1.633400e+02
## part_00_shape_Z_3_1                       4.07 1.090600e+02 1.049900e+02
## part_00_shape_Z_6_0                       0.23 7.771000e+01 7.747000e+01
## part_00_shape_Z_2_1                       6.70 1.563600e+02 1.496600e+02
## part_00_shape_Z_6_3                       6.00 2.367100e+02 2.307100e+02
## part_00_shape_Z_2_0                       4.13 1.048500e+02 1.007200e+02
## part_00_shape_Z_6_2                       4.72 2.102200e+02 2.055000e+02
## part_00_shape_Z_5_0                       1.59 9.717000e+01 9.558000e+01
## part_00_shape_Z_5_1                       5.02 1.309500e+02 1.259300e+02
## part_00_shape_Z_4_2                       6.14 2.035500e+02 1.974000e+02
## part_00_shape_Z_1_0                       0.96 2.030000e+00 1.070000e+00
## part_00_shape_Z_4_1                       4.09 1.727100e+02 1.686200e+02
## part_00_shape_Z_7_2                       7.10 1.760900e+02 1.689900e+02
## part_00_shape_Z_4_0                       0.10 9.550000e+01 9.540000e+01
## part_00_density_Z_7_3                     5.98 1.513400e+02 1.453600e+02
## part_00_density_Z_0_0                     3.28 7.125000e+01 6.797000e+01
## part_00_density_Z_7_0                     2.15 8.731000e+01 8.516000e+01
## part_00_density_Z_7_1                     4.49 1.139200e+02 1.094300e+02
## part_00_density_Z_3_0                     1.26 6.166000e+01 6.041000e+01
## part_00_density_Z_5_2                     4.70 1.248900e+02 1.201900e+02
## part_00_density_Z_6_1                     1.75 1.257900e+02 1.240400e+02
## part_00_density_Z_3_1                     3.02 8.472000e+01 8.170000e+01
## part_00_density_Z_6_0                     0.21 6.952000e+01 6.931000e+01
## part_00_density_Z_2_1                     4.01 1.181000e+02 1.140900e+02
## part_00_density_Z_6_3                     3.04 1.806000e+02 1.775600e+02
## part_00_density_Z_2_0                     2.86 8.113000e+01 7.827000e+01
## part_00_density_Z_6_2                     2.67 1.672500e+02 1.645900e+02
## part_00_density_Z_5_0                     1.02 8.249000e+01 8.148000e+01
## part_00_density_Z_5_1                     3.85 1.066300e+02 1.027800e+02
## part_00_density_Z_4_2                     2.98 1.548900e+02 1.519000e+02
## part_00_density_Z_1_0                     0.91 2.020000e+00 1.110000e+00
## part_00_density_Z_4_1                     1.93 1.360200e+02 1.340900e+02
## part_00_density_Z_7_2                     5.11 1.363800e+02 1.312700e+02
## part_00_density_Z_4_0                     0.28 7.463000e+01 7.435000e+01
## part_02_shape_segments_count              0.00 4.365300e+04 4.365300e+04
## part_02_density_segments_count            0.00 4.365300e+04 4.365300e+04
## part_02_volume                            0.00 2.114300e+02 2.114300e+02
## part_02_electrons                         0.00 1.458300e+02 1.458300e+02
## part_02_mean                              0.00 6.250000e+00 6.250000e+00
## part_02_std                               0.00 5.890000e+00 5.890000e+00
## part_02_max                               0.00 2.716000e+01 2.716000e+01
## part_02_max_over_std                      0.00 1.017200e+02 1.017200e+02
## part_02_skewness                          0.00 6.550000e+00 6.550000e+00
## part_02_parts                             0.00 1.600000e+01 1.600000e+01
## part_02_shape_O3                          0.00 3.508386e+07 3.508386e+07
## part_02_shape_O4                          0.00 1.446590e+14 1.446590e+14
## part_02_shape_O5                          0.00 1.204439e+20 1.204439e+20
## part_02_shape_FL                          0.00 1.817407e+17 1.817407e+17
## part_02_shape_O3_norm                     0.00 1.493000e+01 1.493000e+01
## part_02_shape_O4_norm                     0.00 2.080000e+00 2.080000e+00
## part_02_shape_O5_norm                     0.00 1.000000e-01 1.000000e-01
## part_02_shape_FL_norm                     0.00 3.842000e+01 3.842000e+01
## part_02_shape_I1                          0.00 7.654599e+10 7.654599e+10
## part_02_shape_I2                          0.00 9.683102e+20 9.683102e+20
## part_02_shape_I3                          0.00 4.644392e+21 4.644392e+21
## part_02_shape_I4                          0.00 1.392658e+17 1.392658e+17
## part_02_shape_I5                          0.00 1.152230e+17 1.152230e+17
## part_02_shape_I6                          0.00 1.665739e+18 1.665739e+18
## part_02_shape_I1_norm                     0.00 2.279300e+02 2.279300e+02
## part_02_shape_I2_norm                     0.00 1.057300e+03 1.057300e+03
## part_02_shape_I3_norm                     0.00 5.081539e+04 5.081539e+04
## part_02_shape_I4_norm                     0.00 4.125000e+01 4.125000e+01
## part_02_shape_I5_norm                     0.00 4.314000e+01 4.314000e+01
## part_02_shape_I6_norm                     0.00 2.296000e+03 2.296000e+03
## part_02_shape_M000                        0.00 2.642900e+04 2.642900e+04
## part_02_shape_CI                        -52.54 4.695000e+01 9.948000e+01
## part_02_shape_E3_E1                       0.00 9.800000e-01 9.800000e-01
## part_02_shape_E2_E1                       0.00 1.000000e+00 1.000000e+00
## part_02_shape_E3_E2                       0.00 1.000000e+00 1.000000e+00
## part_02_shape_sqrt_E1                     0.00 3.586000e+01 3.586000e+01
## part_02_shape_sqrt_E2                     0.00 1.710000e+01 1.710000e+01
## part_02_shape_sqrt_E3                     0.00 9.000000e+00 9.000000e+00
## part_02_density_O3                        0.00 2.102227e+07 2.102227e+07
## part_02_density_O4                        0.00 6.008270e+13 6.008270e+13
## part_02_density_O5                        0.00 3.318172e+19 3.318172e+19
## part_02_density_FL                       -3.25 6.358056e+16 6.358056e+16
## part_02_density_O3_norm                   0.00 3.338000e+01 3.338000e+01
## part_02_density_O4_norm                   0.00 6.140000e+00 6.140000e+00
## part_02_density_O5_norm                   0.00 4.000000e-01 4.000000e-01
## part_02_density_FL_norm                   0.00 2.060900e+02 2.060900e+02
## part_02_density_I1                        0.00 4.545869e+10 4.545869e+10
## part_02_density_I2                        0.00 2.268308e+20 2.268308e+20
## part_02_density_I3                        0.00 1.708350e+21 1.708350e+21
## part_02_density_I4                       -0.68 5.314969e+16 5.314969e+16
## part_02_density_I5                        0.00 5.339712e+16 5.339712e+16
## part_02_density_I6                        0.00 5.813755e+17 5.813755e+17
## part_02_density_I1_norm                   0.00 1.140720e+03 1.140720e+03
## part_02_density_I2_norm                   0.00 2.649025e+04 2.649025e+04
## part_02_density_I3_norm                   0.00 1.272960e+06 1.272960e+06
## part_02_density_I4_norm                   0.00 2.099000e+02 2.099000e+02
## part_02_density_I5_norm                   0.00 2.124500e+02 2.124500e+02
## part_02_density_I6_norm                   0.00 2.569495e+04 2.569495e+04
## part_02_density_M000                      0.00 1.822935e+04 1.822935e+04
## part_02_density_CI                      -55.31 4.601000e+01 1.013200e+02
## part_02_density_E3_E1                     0.00 9.800000e-01 9.800000e-01
## part_02_density_E2_E1                     0.00 1.000000e+00 1.000000e+00
## part_02_density_E3_E2                     0.00 1.000000e+00 1.000000e+00
## part_02_density_sqrt_E1                   0.00 3.482000e+01 3.482000e+01
## part_02_density_sqrt_E2                   0.00 1.649000e+01 1.649000e+01
## part_02_density_sqrt_E3                   0.00 9.410000e+00 9.410000e+00
## part_02_shape_Z_7_3                       0.00 1.703000e+02 1.703000e+02
## part_02_shape_Z_0_0                       0.00 7.943000e+01 7.943000e+01
## part_02_shape_Z_7_0                       0.00 9.981000e+01 9.981000e+01
## part_02_shape_Z_7_1                       0.00 1.275800e+02 1.275800e+02
## part_02_shape_Z_3_0                       0.00 6.789000e+01 6.789000e+01
## part_02_shape_Z_5_2                       0.00 1.353100e+02 1.353100e+02
## part_02_shape_Z_6_1                       0.00 1.446900e+02 1.446900e+02
## part_02_shape_Z_3_1                       0.00 9.384000e+01 9.384000e+01
## part_02_shape_Z_6_0                       0.00 7.342000e+01 7.342000e+01
## part_02_shape_Z_2_1                       0.00 1.366300e+02 1.366300e+02
## part_02_shape_Z_6_3                       0.00 2.082200e+02 2.082200e+02
## part_02_shape_Z_2_0                       0.00 9.024000e+01 9.024000e+01
## part_02_shape_Z_6_2                       0.00 1.807200e+02 1.807200e+02
## part_02_shape_Z_5_0                       0.00 9.018000e+01 9.018000e+01
## part_02_shape_Z_5_1                       0.00 1.127000e+02 1.127000e+02
## part_02_shape_Z_4_2                       0.00 1.774100e+02 1.774100e+02
## part_02_shape_Z_1_0                       0.00 3.300000e+00 3.300000e+00
## part_02_shape_Z_4_1                       0.00 1.468800e+02 1.468800e+02
## part_02_shape_Z_7_2                       0.00 1.516700e+02 1.516700e+02
## part_02_shape_Z_4_0                       0.00 8.309000e+01 8.309000e+01
## part_02_density_Z_7_3                     0.00 1.444500e+02 1.444500e+02
## part_02_density_Z_0_0                     0.00 6.597000e+01 6.597000e+01
## part_02_density_Z_7_0                     0.00 8.113000e+01 8.113000e+01
## part_02_density_Z_7_1                     0.00 1.078800e+02 1.078800e+02
## part_02_density_Z_3_0                     0.00 5.700000e+01 5.700000e+01
## part_02_density_Z_5_2                     0.00 1.176300e+02 1.176300e+02
## part_02_density_Z_6_1                     0.00 1.144000e+02 1.144000e+02
## part_02_density_Z_3_1                     0.00 8.026000e+01 8.026000e+01
## part_02_density_Z_6_0                     0.00 7.019000e+01 7.019000e+01
## part_02_density_Z_2_1                     0.00 1.088600e+02 1.088600e+02
## part_02_density_Z_6_3                     0.00 1.673400e+02 1.673400e+02
## part_02_density_Z_2_0                     0.00 7.486000e+01 7.486000e+01
## part_02_density_Z_6_2                     0.00 1.509700e+02 1.509700e+02
## part_02_density_Z_5_0                     0.00 7.780000e+01 7.780000e+01
## part_02_density_Z_5_1                     0.00 9.966000e+01 9.966000e+01
## part_02_density_Z_4_2                     0.00 1.440800e+02 1.440800e+02
## part_02_density_Z_1_0                     0.00 3.300000e+00 3.300000e+00
## part_02_density_Z_4_1                     0.00 1.228000e+02 1.228000e+02
## part_02_density_Z_7_2                     0.00 1.292900e+02 1.292900e+02
## part_02_density_Z_4_0                     0.00 7.200000e+01 7.200000e+01
## part_step_FoFc_std_min                    2.80 2.800000e+00 0.000000e+00
## part_step_FoFc_std_max                    4.05 4.050000e+00 0.000000e+00
## part_step_FoFc_std_step                   0.50 5.000000e-01 0.000000e+00
##                                    skew kurtosis           se
## res_name*                         -0.23    -0.94 1.640000e+00
## local_res_atom_non_h_count         1.34     1.32 3.200000e-01
## local_res_atom_non_h_electron_sum  1.37     1.37 2.130000e+00
## part_01_shape_segments_count      28.30  1024.26 4.083000e+01
## part_01_density_segments_count    28.30  1024.26 4.083000e+01
## part_01_volume                     2.66     8.07 8.400000e-01
## part_01_electrons                  2.52     7.26 5.000000e-01
## part_01_mean                       4.18    29.04 1.000000e-02
## part_01_std                        6.88    73.04 1.000000e-02
## part_01_max                        6.26    62.29 4.000000e-02
## part_01_max_over_std               3.46    19.85 1.900000e-01
## part_01_skewness                   7.10    80.94 1.000000e-02
## part_01_parts                      9.20   167.90 2.000000e-02
## part_01_shape_O3                   6.12    45.03 8.648647e+04
## part_01_shape_O4                  10.13   120.86 3.154135e+11
## part_01_shape_O5                  13.74   222.73 2.697389e+17
## part_01_shape_FL                  12.14   174.86 2.936166e+14
## part_01_shape_O3_norm              2.32     8.30 1.000000e-02
## part_01_shape_O4_norm              4.86    44.05 0.000000e+00
## part_01_shape_O5_norm              7.00    72.36 0.000000e+00
## part_01_shape_FL_norm             21.59   532.59 2.000000e-02
## part_01_shape_I1                   8.76    84.64 1.586106e+08
## part_01_shape_I2                  23.20   676.07 9.320261e+17
## part_01_shape_I3                  12.14   162.49 8.413673e+18
## part_01_shape_I4                  13.87   229.30 2.029711e+14
## part_01_shape_I5                  16.73   318.08 1.515606e+14
## part_01_shape_I6                  11.05   131.87 3.270997e+15
## part_01_shape_I1_norm              6.90    74.33 3.000000e-02
## part_01_shape_I2_norm             20.89   521.70 2.000000e-02
## part_01_shape_I3_norm             19.02   411.31 3.500000e-01
## part_01_shape_I4_norm             22.82   596.95 2.000000e-02
## part_01_shape_I5_norm             23.48   635.03 2.000000e-02
## part_01_shape_I6_norm             15.30   315.66 5.000000e-02
## part_01_shape_M000                 2.66     8.09 1.049200e+02
## part_01_shape_CI                   0.55    23.72 1.100000e-01
## part_01_shape_E3_E1                0.99     0.19 0.000000e+00
## part_01_shape_E2_E1                0.26    -1.07 1.000000e-02
## part_01_shape_E3_E2               -0.24    -0.90 1.000000e-02
## part_01_shape_sqrt_E1              1.77     3.55 1.300000e-01
## part_01_shape_sqrt_E2              1.48     1.95 6.000000e-02
## part_01_shape_sqrt_E3              1.33     2.01 3.000000e-02
## part_01_density_O3                 6.23    46.60 4.841847e+04
## part_01_density_O4                 9.42   105.50 9.550553e+10
## part_01_density_O5                12.99   222.19 4.250702e+16
## part_01_density_FL                10.75   135.63 9.632260e+13
## part_01_density_O3_norm            3.33    23.21 1.000000e-02
## part_01_density_O4_norm            8.98   163.90 0.000000e+00
## part_01_density_O5_norm           15.55   396.74 0.000000e+00
## part_01_density_FL_norm           28.00   918.60 1.300000e-01
## part_01_density_I1                 8.83    85.25 8.865151e+07
## part_01_density_I2                18.35   426.86 2.198730e+17
## part_01_density_I3                12.01   155.67 2.657662e+18
## part_01_density_I4                13.65   218.67 7.315671e+13
## part_01_density_I5                17.17   329.27 6.186915e+13
## part_01_density_I6                11.65   147.22 1.084454e+15
## part_01_density_I1_norm           12.71   233.20 1.000000e-01
## part_01_density_I2_norm           36.32  1461.61 3.300000e-01
## part_01_density_I3_norm           25.35   706.11 5.770000e+00
## part_01_density_I4_norm           27.14   863.28 1.300000e-01
## part_01_density_I5_norm           26.41   818.51 1.200000e-01
## part_01_density_I6_norm           19.58   445.39 3.700000e-01
## part_01_density_M000               2.52     7.27 6.263000e+01
## part_01_density_CI                 0.82    26.24 1.200000e-01
## part_01_density_E3_E1              0.96     0.08 0.000000e+00
## part_01_density_E2_E1              0.24    -1.10 1.000000e-02
## part_01_density_E3_E2             -0.26    -0.92 1.000000e-02
## part_01_density_sqrt_E1            1.78     3.50 1.300000e-01
## part_01_density_sqrt_E2            1.55     2.19 6.000000e-02
## part_01_density_sqrt_E3            1.47     2.61 3.000000e-02
## part_01_shape_Z_7_3                1.62     2.30 7.600000e-01
## part_01_shape_Z_0_0                1.36     1.60 3.500000e-01
## part_01_shape_Z_7_0                2.03     4.44 3.500000e-01
## part_01_shape_Z_7_1                1.69     2.58 5.400000e-01
## part_01_shape_Z_3_0                1.61     2.56 2.600000e-01
## part_01_shape_Z_5_2                1.55     2.09 6.000000e-01
## part_01_shape_Z_6_1                1.56     2.17 5.900000e-01
## part_01_shape_Z_3_1                1.53     2.17 3.900000e-01
## part_01_shape_Z_6_0                1.71     2.73 3.000000e-01
## part_01_shape_Z_2_1                1.51     2.20 5.700000e-01
## part_01_shape_Z_6_3                1.63     2.71 8.500000e-01
## part_01_shape_Z_2_0                1.33     1.43 4.100000e-01
## part_01_shape_Z_6_2                1.61     2.52 7.800000e-01
## part_01_shape_Z_5_0                1.67     2.64 3.500000e-01
## part_01_shape_Z_5_1                1.56     2.12 5.100000e-01
## part_01_shape_Z_4_2                1.57     2.53 7.400000e-01
## part_01_shape_Z_1_0                0.81     0.75 1.000000e-02
## part_01_shape_Z_4_1                1.50     2.11 6.500000e-01
## part_01_shape_Z_7_2                1.62     2.19 6.900000e-01
## part_01_shape_Z_4_0                1.42     1.75 3.700000e-01
## part_01_density_Z_7_3              1.68     2.49 6.100000e-01
## part_01_density_Z_0_0              1.22     1.13 2.800000e-01
## part_01_density_Z_7_0              2.02     4.31 3.000000e-01
## part_01_density_Z_7_1              1.74     2.74 4.500000e-01
## part_01_density_Z_3_0              1.76     3.22 2.100000e-01
## part_01_density_Z_5_2              1.61     2.32 4.800000e-01
## part_01_density_Z_6_1              1.40     1.48 5.000000e-01
## part_01_density_Z_3_1              1.66     2.80 3.000000e-01
## part_01_density_Z_6_0              1.58     2.09 2.900000e-01
## part_01_density_Z_2_1              1.39     1.78 4.400000e-01
## part_01_density_Z_6_3              1.52     2.11 6.800000e-01
## part_01_density_Z_2_0              1.16     0.87 3.300000e-01
## part_01_density_Z_6_2              1.47     1.84 6.300000e-01
## part_01_density_Z_5_0              1.74     2.86 2.900000e-01
## part_01_density_Z_5_1              1.61     2.35 4.100000e-01
## part_01_density_Z_4_2              1.47     2.05 5.800000e-01
## part_01_density_Z_1_0              0.79     0.69 1.000000e-02
## part_01_density_Z_4_1              1.38     1.64 5.100000e-01
## part_01_density_Z_7_2              1.68     2.43 5.600000e-01
## part_01_density_Z_4_0              1.27     1.13 3.200000e-01
## dict_atom_non_h_count              1.44     2.34 3.300000e-01
## dict_atom_non_h_electron_sum       1.46     2.30 2.180000e+00
## skeleton_cycle_4                  23.47   569.78 4.900000e-01
## skeleton_diameter                  1.85     3.80 6.800000e-01
## skeleton_cycle_6                  23.41   565.05 2.000000e-02
## skeleton_cycle_7                  25.23   664.24 1.000000e-02
## skeleton_closeness_006_008         7.27    59.69 2.900000e-01
## skeleton_closeness_002_004        24.83   633.74 1.000000e-02
## skeleton_cycle_3                  22.56   511.53 1.700000e-01
## skeleton_avg_degree               -0.90     4.19 1.000000e-02
## skeleton_closeness_004_006        15.83   302.90 1.800000e-01
## skeleton_closeness_010_012         3.66    14.14 2.400000e-01
## skeleton_closeness_012_014         4.09    22.84 2.300000e-01
## skeleton_edges                    12.74   231.88 2.000000e+00
## skeleton_radius                    1.83     3.71 3.400000e-01
## skeleton_cycle_8_plus             22.98   538.55 3.500000e-01
## skeleton_closeness_020_030         2.30     4.96 2.700000e-01
## skeleton_deg_5_plus               22.88   531.83 5.300000e-01
## skeleton_closeness_016_018         2.94    10.07 1.400000e-01
## skeleton_closeness_008_010         4.91    26.02 2.900000e-01
## skeleton_closeness_018_020         3.56    20.28 1.200000e-01
## skeleton_average_clustering       20.33   424.88 0.000000e+00
## skeleton_closeness_040_050        22.78   545.91 4.500000e-01
## skeleton_closeness_014_016         3.91    21.51 1.900000e-01
## skeleton_center                   16.48   335.28 7.000000e-02
## skeleton_closeness_000_002         2.46     4.08 1.000000e-02
## skeleton_density                   1.62     1.29 1.000000e-02
## skeleton_closeness_030_040        27.09   997.99 2.500000e-01
## skeleton_deg_4                    20.67   456.38 3.000000e-02
## skeleton_deg_0                     2.46     4.08 1.000000e-02
## skeleton_deg_1                     3.32    16.90 7.000000e-02
## skeleton_deg_2                     2.33     6.20 1.020000e+00
## skeleton_deg_3                     3.88    20.88 9.000000e-02
## skeleton_graph_clique_number      -1.48     6.23 1.000000e-02
## skeleton_nodes                     3.41    19.64 1.270000e+00
## skeleton_cycles                   22.91   534.14 1.100000e+00
## skeleton_cycle_5                  22.57   513.45 6.000000e-02
## skeleton_closeness_050_plus        0.74    -0.94 1.300000e-01
## skeleton_periphery                24.41   857.94 2.000000e-02
## local_volume                       3.70    18.40 2.889000e+01
## local_electrons                    2.41     6.60 5.500000e-01
## local_mean                         3.55    19.95 0.000000e+00
## local_std                          4.10    23.95 0.000000e+00
## local_min                           NaN      NaN 0.000000e+00
## local_max                          6.28    62.54 4.000000e-02
## local_max_over_std                 3.50    20.15 1.900000e-01
## local_skewness                     4.70    31.63 0.000000e+00
## part_00_shape_segments_count      34.88  1404.42 6.241000e+01
## part_00_density_segments_count    34.88  1404.42 6.241000e+01
## part_00_volume                     2.54     7.26 1.010000e+00
## part_00_electrons                  2.44     6.78 5.500000e-01
## part_00_mean                       4.15    27.27 1.000000e-02
## part_00_std                        6.69    67.84 1.000000e-02
## part_00_max                        6.28    62.54 4.000000e-02
## part_00_max_over_std               3.50    20.15 1.900000e-01
## part_00_skewness                   7.13    81.17 1.000000e-02
## part_00_parts                     19.95   527.37 1.000000e-02
## part_00_shape_O3                   5.82    41.18 1.073976e+05
## part_00_shape_O4                  10.47   132.73 5.086242e+11
## part_00_shape_O5                  16.25   329.44 6.126211e+17
## part_00_shape_FL                  11.81   165.73 4.444161e+14
## part_00_shape_O3_norm              1.99     5.55 1.000000e-02
## part_00_shape_O4_norm              5.62    67.02 0.000000e+00
## part_00_shape_O5_norm              7.63    89.74 0.000000e+00
## part_00_shape_FL_norm             28.02  1001.60 1.000000e-02
## part_00_shape_I1                   8.49    79.68 1.981456e+08
## part_00_shape_I2                  20.16   511.89 1.432415e+18
## part_00_shape_I3                  11.80   152.36 1.246849e+19
## part_00_shape_I4                  13.03   205.69 2.913954e+14
## part_00_shape_I5                  15.75   293.76 2.023381e+14
## part_00_shape_I6                  10.85   126.89 4.867343e+15
## part_00_shape_I1_norm              6.60    85.53 2.000000e-02
## part_00_shape_I2_norm             33.29  1295.92 1.000000e-02
## part_00_shape_I3_norm             25.05   814.45 1.100000e-01
## part_00_shape_I4_norm             25.07   812.21 0.000000e+00
## part_00_shape_I5_norm             21.23   574.65 0.000000e+00
## part_00_shape_I6_norm             14.05   313.72 2.000000e-02
## part_00_shape_M000                 2.54     7.26 1.262700e+02
## part_00_shape_CI                  -0.04    12.30 1.000000e-01
## part_00_shape_E3_E1                1.12     0.58 0.000000e+00
## part_00_shape_E2_E1                0.33    -1.02 1.000000e-02
## part_00_shape_E3_E2               -0.15    -0.91 1.000000e-02
## part_00_shape_sqrt_E1              1.76     3.51 1.300000e-01
## part_00_shape_sqrt_E2              1.50     1.98 6.000000e-02
## part_00_shape_sqrt_E3              1.40     2.03 3.000000e-02
## part_00_density_O3                 6.02    43.67 5.495493e+04
## part_00_density_O4                 9.06    96.12 1.229275e+11
## part_00_density_O5                12.23   190.78 6.301671e+16
## part_00_density_FL                10.57   132.85 1.183242e+14
## part_00_density_O3_norm            2.08     8.85 1.000000e-02
## part_00_density_O4_norm           13.03   341.64 0.000000e+00
## part_00_density_O5_norm           19.94   602.58 0.000000e+00
## part_00_density_FL_norm           42.62  1868.47 1.000000e-01
## part_00_density_I1                 8.66    82.42 1.015112e+08
## part_00_density_I2                17.35   370.79 2.907839e+17
## part_00_density_I3                11.86   150.46 3.395380e+18
## part_00_density_I4                13.12   202.68 8.726353e+13
## part_00_density_I5                16.57   308.26 7.133601e+13
## part_00_density_I6                11.63   147.23 1.382488e+15
## part_00_density_I1_norm           18.41   537.36 7.000000e-02
## part_00_density_I2_norm           43.65  1930.90 4.100000e-01
## part_00_density_I3_norm           40.84  1751.54 3.490000e+00
## part_00_density_I4_norm           42.29  1847.59 9.000000e-02
## part_00_density_I5_norm           41.86  1820.54 8.000000e-02
## part_00_density_I6_norm           31.49  1189.19 2.000000e-01
## part_00_density_M000               2.44     6.78 6.857000e+01
## part_00_density_CI                -0.07    14.74 1.100000e-01
## part_00_density_E3_E1              1.09     0.43 0.000000e+00
## part_00_density_E2_E1              0.31    -1.06 1.000000e-02
## part_00_density_E3_E2             -0.16    -0.94 1.000000e-02
## part_00_density_sqrt_E1            1.76     3.45 1.300000e-01
## part_00_density_sqrt_E2            1.56     2.15 6.000000e-02
## part_00_density_sqrt_E3            1.54     2.65 3.000000e-02
## part_00_shape_Z_7_3                1.54     2.00 8.200000e-01
## part_00_shape_Z_0_0                1.38     1.55 3.800000e-01
## part_00_shape_Z_7_0                1.93     3.96 3.800000e-01
## part_00_shape_Z_7_1                1.62     2.33 5.800000e-01
## part_00_shape_Z_3_0                1.55     2.32 2.800000e-01
## part_00_shape_Z_5_2                1.47     1.80 6.500000e-01
## part_00_shape_Z_6_1                1.51     1.95 6.300000e-01
## part_00_shape_Z_3_1                1.49     1.98 4.200000e-01
## part_00_shape_Z_6_0                1.64     2.45 3.100000e-01
## part_00_shape_Z_2_1                1.49     2.06 6.100000e-01
## part_00_shape_Z_6_3                1.58     2.46 9.100000e-01
## part_00_shape_Z_2_0                1.33     1.36 4.300000e-01
## part_00_shape_Z_6_2                1.55     2.26 8.400000e-01
## part_00_shape_Z_5_0                1.57     2.25 3.800000e-01
## part_00_shape_Z_5_1                1.46     1.79 5.500000e-01
## part_00_shape_Z_4_2                1.53     2.33 7.900000e-01
## part_00_shape_Z_1_0                0.39    -0.42 0.000000e+00
## part_00_shape_Z_4_1                1.45     1.92 6.900000e-01
## part_00_shape_Z_7_2                1.53     1.89 7.400000e-01
## part_00_shape_Z_4_0                1.36     1.55 3.900000e-01
## part_00_density_Z_7_3              1.59     2.18 6.300000e-01
## part_00_density_Z_0_0              1.26     1.18 2.800000e-01
## part_00_density_Z_7_0              1.89     3.75 3.200000e-01
## part_00_density_Z_7_1              1.63     2.36 4.700000e-01
## part_00_density_Z_3_0              1.68     2.93 2.100000e-01
## part_00_density_Z_5_2              1.52     2.05 4.900000e-01
## part_00_density_Z_6_1              1.35     1.37 5.100000e-01
## part_00_density_Z_3_1              1.59     2.58 3.100000e-01
## part_00_density_Z_6_0              1.50     1.89 2.900000e-01
## part_00_density_Z_2_1              1.42     1.80 4.500000e-01
## part_00_density_Z_6_3              1.48     2.04 7.000000e-01
## part_00_density_Z_2_0              1.18     0.90 3.400000e-01
## part_00_density_Z_6_2              1.43     1.76 6.500000e-01
## part_00_density_Z_5_0              1.61     2.41 3.000000e-01
## part_00_density_Z_5_1              1.51     2.02 4.200000e-01
## part_00_density_Z_4_2              1.46     2.05 5.900000e-01
## part_00_density_Z_1_0              0.38    -0.42 0.000000e+00
## part_00_density_Z_4_1              1.38     1.65 5.200000e-01
## part_00_density_Z_7_2              1.58     2.08 5.800000e-01
## part_00_density_Z_4_0              1.23     1.08 3.200000e-01
## part_02_shape_segments_count      22.85   748.45 2.782000e+01
## part_02_density_segments_count    22.85   748.45 2.782000e+01
## part_02_volume                     2.80     9.11 7.000000e-01
## part_02_electrons                  2.60     7.81 4.600000e-01
## part_02_mean                       3.69    26.51 1.000000e-02
## part_02_std                        6.96    76.04 1.000000e-02
## part_02_max                        6.10    60.05 4.000000e-02
## part_02_max_over_std               3.20    17.97 2.000000e-01
## part_02_skewness                   6.98    77.82 1.000000e-02
## part_02_parts                      4.08    34.35 2.000000e-02
## part_02_shape_O3                   6.34    48.61 6.977872e+04
## part_02_shape_O4                  10.10   119.79 1.995674e+11
## part_02_shape_O5                  13.21   210.13 1.274955e+17
## part_02_shape_FL                  12.58   186.62 2.005308e+14
## part_02_shape_O3_norm              9.57   201.44 1.000000e-02
## part_02_shape_O4_norm              5.53    51.43 0.000000e+00
## part_02_shape_O5_norm              7.31    71.91 0.000000e+00
## part_02_shape_FL_norm             22.04   605.64 3.000000e-02
## part_02_shape_I1                   9.00    89.66 1.267729e+08
## part_02_shape_I2                  25.66   809.84 6.146722e+17
## part_02_shape_I3                  12.57   174.96 5.628246e+18
## part_02_shape_I4                  14.57   250.08 1.448126e+14
## part_02_shape_I5                  17.36   339.46 1.139600e+14
## part_02_shape_I6                  11.36   140.36 2.183627e+15
## part_02_shape_I1_norm             31.49  1211.23 1.300000e-01
## part_02_shape_I2_norm             38.28  1599.98 5.600000e-01
## part_02_shape_I3_norm             38.97  1641.44 2.668000e+01
## part_02_shape_I4_norm             24.89   754.03 3.000000e-02
## part_02_shape_I5_norm             26.05   816.02 3.000000e-02
## part_02_shape_I6_norm             38.37  1606.53 1.210000e+00
## part_02_shape_M000                 2.75     8.92 8.692000e+01
## part_02_shape_CI                  -0.29    27.52 1.100000e-01
## part_02_shape_E3_E1                0.83    -0.18 0.000000e+00
## part_02_shape_E2_E1                0.18    -1.05 1.000000e-02
## part_02_shape_E3_E2               -0.32    -0.89 1.000000e-02
## part_02_shape_sqrt_E1              1.76     3.60 1.300000e-01
## part_02_shape_sqrt_E2              1.48     2.04 6.000000e-02
## part_02_shape_sqrt_E3              1.36     2.26 3.000000e-02
## part_02_density_O3                 6.35    48.69 4.226018e+04
## part_02_density_O4                 9.80   116.86 7.346458e+10
## part_02_density_O5                14.11   270.89 2.873846e+16
## part_02_density_FL                10.87   139.51 7.856756e+13
## part_02_density_O3_norm           16.62   467.73 2.000000e-02
## part_02_density_O4_norm            9.71   157.85 1.000000e-02
## part_02_density_O5_norm           10.17   158.62 0.000000e+00
## part_02_density_FL_norm           24.89   719.52 1.400000e-01
## part_02_density_I1                 8.93    87.52 7.644961e+07
## part_02_density_I2                19.68   500.29 1.645651e+17
## part_02_density_I3                12.28   166.09 2.019517e+18
## part_02_density_I4                13.94   229.41 6.119866e+13
## part_02_density_I5                17.34   336.99 5.317663e+13
## part_02_density_I6                11.66   147.16 8.248633e+14
## part_02_density_I1_norm           35.66  1444.68 6.200000e-01
## part_02_density_I2_norm           38.99  1642.23 1.391000e+01
## part_02_density_I3_norm           39.02  1644.34 6.680700e+02
## part_02_density_I4_norm           24.34   682.26 1.500000e-01
## part_02_density_I5_norm           23.69   644.59 1.600000e-01
## part_02_density_I6_norm           38.70  1625.27 1.352000e+01
## part_02_density_M000               2.54     7.63 5.656000e+01
## part_02_density_CI                -0.26    23.46 1.200000e-01
## part_02_density_E3_E1              0.81    -0.24 0.000000e+00
## part_02_density_E2_E1              0.17    -1.07 1.000000e-02
## part_02_density_E3_E2             -0.34    -0.89 1.000000e-02
## part_02_density_sqrt_E1            1.77     3.56 1.300000e-01
## part_02_density_sqrt_E2            1.57     2.38 6.000000e-02
## part_02_density_sqrt_E3            1.49     2.86 3.000000e-02
## part_02_shape_Z_7_3                1.69     2.68 6.900000e-01
## part_02_shape_Z_0_0                1.36     1.76 3.200000e-01
## part_02_shape_Z_7_0                2.09     4.96 3.200000e-01
## part_02_shape_Z_7_1                1.76     2.94 4.900000e-01
## part_02_shape_Z_3_0                1.68     2.93 2.400000e-01
## part_02_shape_Z_5_2                1.63     2.47 5.500000e-01
## part_02_shape_Z_6_1                1.56     2.26 5.500000e-01
## part_02_shape_Z_3_1                1.60     2.52 3.600000e-01
## part_02_shape_Z_6_0                1.72     2.83 2.900000e-01
## part_02_shape_Z_2_1                1.53     2.42 5.200000e-01
## part_02_shape_Z_6_3                1.66     2.94 7.900000e-01
## part_02_shape_Z_2_0                1.32     1.55 3.800000e-01
## part_02_shape_Z_6_2                1.63     2.73 7.200000e-01
## part_02_shape_Z_5_0                1.75     3.06 3.200000e-01
## part_02_shape_Z_5_1                1.65     2.53 4.700000e-01
## part_02_shape_Z_4_2                1.60     2.75 6.800000e-01
## part_02_shape_Z_1_0                0.86     0.93 1.000000e-02
## part_02_shape_Z_4_1                1.52     2.28 5.900000e-01
## part_02_shape_Z_7_2                1.69     2.58 6.200000e-01
## part_02_shape_Z_4_0                1.45     1.91 3.400000e-01
## part_02_density_Z_7_3              1.75     2.84 5.800000e-01
## part_02_density_Z_0_0              1.20     1.17 2.700000e-01
## part_02_density_Z_7_0              2.11     4.77 2.900000e-01
## part_02_density_Z_7_1              1.82     3.14 4.300000e-01
## part_02_density_Z_3_0              1.82     3.54 2.000000e-01
## part_02_density_Z_5_2              1.68     2.65 4.500000e-01
## part_02_density_Z_6_1              1.40     1.50 4.800000e-01
## part_02_density_Z_3_1              1.72     3.12 2.900000e-01
## part_02_density_Z_6_0              1.58     2.09 2.800000e-01
## part_02_density_Z_2_1              1.38     1.82 4.200000e-01
## part_02_density_Z_6_3              1.52     2.14 6.500000e-01
## part_02_density_Z_2_0              1.14     0.88 3.200000e-01
## part_02_density_Z_6_2              1.47     1.87 6.000000e-01
## part_02_density_Z_5_0              1.83     3.30 2.800000e-01
## part_02_density_Z_5_1              1.70     2.73 3.900000e-01
## part_02_density_Z_4_2              1.46     2.06 5.500000e-01
## part_02_density_Z_1_0              0.84     0.86 1.000000e-02
## part_02_density_Z_4_1              1.37     1.63 4.900000e-01
## part_02_density_Z_7_2              1.76     2.80 5.300000e-01
## part_02_density_Z_4_0              1.28     1.14 3.100000e-01
## part_step_FoFc_std_min              NaN      NaN 0.000000e+00
## part_step_FoFc_std_max              NaN      NaN 0.000000e+00
## part_step_FoFc_std_step             NaN      NaN 0.000000e+00

3 Analysis

3.0.1 Choose top 50 ligands, number of examples per class

top50 <- data %>% 
          group_by(!!treat_string_as_col(attrib.target_class)) %>% 
          summarize(numberOfExamples = n()) %>% 
          arrange(desc(numberOfExamples)) %>% 
          head(noTopClasses) 

prettyTable(top50)
.topClasses<-unlist(top50[,attrib.target_class],use.names = FALSE)
data <- data %>% filter( !!treat_string_as_col(attrib.target_class) %in% .topClasses )

3.0.2 Split data to trainData and labels

data.train <- data %>% select_(.dots=c(attrib.exp_02,setdiff(colnames(data),c(attrib.exp_01,attrib.empty,attrib.target_class,attrib.illegal,attrib.local, attrib.dict))))
.labels <- data %>% select_(.dots=c(attrib.target_class)) %>% droplevels()
data.labels <- .labels[,attrib.target_class]

3.0.3 Remove zero variantion

zv <- apply(data.train, 2, function(x) length(unique(x)) == 1)
data.train <- data.train[, !zv]

3.0.4 Correlation

Calculate correlation

correlation <- cor(data.train,method="spearman")
correlation.melted <- melt(correlation)

Correlation on heat map looks like chart below:

3.0.5 Distribution of atoms nad electrons

3.0.6 Analyze part_01 parameters

To explore information hidden in structure of ligand preview distribution of values.

### The 10 most incompatible classes I understand by incmpatible sum(abs(local,dict))

4 Machine Learning

4.1 Predict number of electrons or atoms with regression

## [1] FALSE

## [1] "dict_atom_non_h_count  RMSE=  0.329438609784644"
## [1] "dict_atom_non_h_count  RSquared=  0.999455601324523"
## [1] FALSE

## [1] "dict_atom_non_h_electron_sum  RMSE=  0.684464182822782"
## [1] "dict_atom_non_h_electron_sum  RSquared=  0.999951182309883"

4.2 Predict ligand name

4.2.1 Remove strong correlated attributes

strongCorrelated <- findCorrelation(correlation,cutoff=0.79)
cn <- colnames(correlation)
featuresNames <- cn[strongCorrelated]
data.train <- data.train %>% select_(.dots=setdiff(colnames(data.train),featuresNames))

4.2.2 Remove zero var attributes

zeroVarNames<-nearZeroVar(data.train,names=TRUE,foreach=TRUE,allowParallel=TRUE)
data.train <- data.train %>% select_(.dots=setdiff(colnames(data.train),zeroVarNames))

4.2.3 Training

  partition<-0.8
  inTraining <- createDataPartition(y = data.labels,p=partition, list=FALSE )
  
  training <- data.train[inTraining,]
  ytraining <- data.labels[inTraining]
  testing <- data.train[-inTraining,]
  ytesting <- data.labels[-inTraining]
  
  folds<-ncol(training)
  cvIndex <- createFolds(factor(ytraining), folds, returnTrain = TRUE)
  ctrl <- trainControl(index = cvIndex,
               method = 'repeatedcv', 
               number = folds/2,
               allowParallel=TRUE,
               verboseIter=FALSE,
               returnData = FALSE,
               repeats = 2
               )
  grid <- expand.grid(
    mtry = seq(1,floor(sqrt(folds)),by=1)
  )
  
  fit <- train( x = training,
                y = ytraining,
                method="parRF",
                preProcess = c("scale", "center"),
                trControl = ctrl,
                metric="Accuracy",
                maximize = TRUE,
                tuneGrid=grid,
                importance=TRUE,
                ntree=50
                )
## Warning: executing %dopar% sequentially: no parallel backend registered
  print(fit)
## Parallel Random Forest 
## 
## Pre-processing: scaled (17), centered (17) 
## Resampling: Cross-Validated (8.5 fold, repeated 2 times) 
## Summary of sample sizes: 1122, 1124, 1122, 1121, 1123, 1123, ... 
## Resampling results across tuning parameters:
## 
##   mtry  Accuracy   Kappa    
##   1     0.3504586  0.2718319
##   2     0.6105732  0.5800419
##   3     0.6917876  0.6703759
##   4     0.7654673  0.7499521
## 
## Accuracy was used to select the optimal model using the largest value.
## The final value used for the model was mtry = 4.

4.2.4 Predict

  rfClasses <- predict(fit, testing)
  confusionMatrix(data = rfClasses, ytesting)
## Confusion Matrix and Statistics
## 
##           Reference
## Prediction 34J 3PH 8PH ACT ACY ADP ATP BA BGM BR C8E CA CD CIT CL CU DLE
##        34J   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        3PH   0   2   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        8PH   0   0   3   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        ACT   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        ACY   0   0   0   3   3   0   0  0   0  0   0  0  0   0  0  0   0
##        ADP   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        ATP   0   0   0   0   0   0   1  0   0  0   0  0  0   0  0  0   0
##        BA    0   0   0   0   0   0   0  1   0  0   0  0  0   0  0  0   0
##        BGM   1   0   0   0   0   0   0  0   4  0   0  0  0   0  0  0   0
##        BR    0   0   0   0   0   0   0  0   0  1   0  0  0   0  0  0   0
##        C8E   0   0   0   0   0   0   0  0   0  0   2  0  0   0  0  0   0
##        CA    0   0   0   0   0   0   0  0   0  0   0  7  0   0  0  0   0
##        CD    0   0   0   0   0   0   0  0   0  0   0  0  1   0  0  0   0
##        CIT   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        CL    0   0   0   1   0   0   0  0   0  0   0  0  0   0 10  0   0
##        CU    0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        DLE   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   1
##        EDO   0   0   0   1   1   0   0  0   0  0   0  0  0   0  0  0   0
##        EPE   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        FAD   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        FE    0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        FHO   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        FMN   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        FMT   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        GDP   0   0   0   0   0   2   0  0   0  0   0  0  0   0  0  0   0
##        GLC   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        GOL   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        GSH   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        HEC   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        HEM   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        IOD   0   0   0   0   0   0   0  1   0  0   0  0  0   0  0  0   0
##        K     0   0   0   0   0   0   0  0   0  0   0  1  0   0  0  0   0
##        MAN   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        MG    0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        MLY   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        MMC   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        MN    0   0   0   0   0   0   0  0   0  0   0  1  0   0  0  0   0
##        MPG   0   0   1   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        NA    0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        NAD   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        NAG   0   0   0   0   0   0   0  0   1  0   0  0  0   2  0  0   0
##        NAP   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        NI    0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        PEG   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        PLP   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        PO4   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        PVE   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        SO4   0   0   0   0   0   0   0  0   0  0   0  0  4   0  0  0   0
##        TSB   0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  0   0
##        ZN    0   0   0   0   0   0   0  0   0  0   0  0  0   0  0  1   0
##           Reference
## Prediction EDO EPE FAD FE FHO FMN FMT GDP GLC GOL GSH HEC HEM IOD  K MAN
##        34J   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        3PH   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        8PH   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        ACT   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        ACY   0   0   0  0   0   0   1   0   0   0   0   0   0   0  0   0
##        ADP   0   1   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        ATP   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        BA    0   0   0  0   0   0   0   0   0   0   0   0   0   1  0   0
##        BGM   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        BR    0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        C8E   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        CA    0   0   0  0   0   0   0   0   0   0   0   0   0   0  1   0
##        CD    0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        CIT   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        CL    0   0   0  0   0   0   0   0   0   0   0   0   0   0  1   0
##        CU    0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        DLE   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        EDO   7   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        EPE   0   1   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        FAD   0   0   2  0   0   0   0   0   0   0   0   0   0   0  0   0
##        FE    0   0   0  1   0   0   0   0   0   0   0   0   0   0  0   0
##        FHO   0   0   0  0   1   0   0   0   0   0   0   0   0   0  0   0
##        FMN   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        FMT   0   0   0  0   0   0   2   0   0   0   0   0   0   0  0   0
##        GDP   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        GLC   0   0   0  0   0   0   0   0   3   0   0   0   0   0  0   0
##        GOL   1   0   0  0   0   0   0   0   0  23   0   0   0   0  0   0
##        GSH   0   0   0  0   0   0   0   0   0   0   1   0   0   0  0   0
##        HEC   0   0   0  0   0   0   0   0   0   0   0   2   1   0  0   0
##        HEM   0   0   0  0   0   0   0   0   0   0   0   1  21   0  0   0
##        IOD   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        K     0   0   0  0   0   0   0   0   0   0   0   0   0   0  5   0
##        MAN   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        MG    0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        MLY   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        MMC   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        MN    0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        MPG   0   0   0  0   0   0   0   0   0   0   1   0   0   0  0   0
##        NA    0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        NAD   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        NAG   0   0   0  0   0   1   0   1   0   0   0   0   0   0  0   1
##        NAP   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        NI    0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        PEG   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        PLP   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        PO4   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        PVE   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        SO4   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        TSB   0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##        ZN    0   0   0  0   0   0   0   0   0   0   0   0   0   0  0   0
##           Reference
## Prediction MG MLY MMC MN MPG NA NAD NAG NAP NI PEG PLP PO4 PVE SO4 TSB ZN
##        34J  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        3PH  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        8PH  0   0   0  0   0  0   0   1   0  0   0   0   0   0   0   0  0
##        ACT  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  1
##        ACY  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        ADP  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        ATP  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        BA   0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        BGM  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        BR   0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        C8E  0   0   0  0   2  0   0   0   0  0   0   0   0   0   0   0  0
##        CA   0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        CD   0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        CIT  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        CL   0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        CU   0   0   0  0   0  0   0   0   0  1   0   0   0   0   0   0  0
##        DLE  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        EDO  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        EPE  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        FAD  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        FE   0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        FHO  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        FMN  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        FMT  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        GDP  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        GLC  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        GOL  0   0   0  0   0  0   0   0   0  0   0   0   1   0   0   0  0
##        GSH  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        HEC  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        HEM  0   0   0  0   0  0   1   0   0  0   0   0   0   0   0   0  0
##        IOD  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        K    0   0   0  1   0  0   0   0   0  0   0   0   0   0   0   0  0
##        MAN  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        MG  14   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        MLY  0   6   0  0   0  0   0   1   0  0   0   0   0   0   1   0  0
##        MMC  0   0   0  0   0  0   0   1   0  0   0   0   0   0   0   0  0
##        MN   0   0   0  1   0  0   0   0   0  0   0   0   0   0   0   0  0
##        MPG  0   0   0  0   2  0   0   0   0  0   0   0   0   1   0   0  0
##        NA   0   0   0  0   0  5   0   0   0  0   0   0   0   0   0   0  0
##        NAD  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        NAG  0   0   1  0   0  0   0  20   0  0   0   0   0   0   0   0  0
##        NAP  0   0   0  0   0  0   1   0   3  0   0   0   0   0   0   0  0
##        NI   0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        PEG  0   0   0  0   0  0   0   0   0  0   2   0   0   0   0   0  0
##        PLP  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        PO4  0   0   0  0   0  0   0   0   0  0   0   0   8   0   0   0  0
##        PVE  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   0  0
##        SO4  0   0   0  0   0  0   0   0   0  0   2   1   0   0  41   0  0
##        TSB  0   0   0  0   0  0   0   0   0  0   0   0   0   0   0   2  0
##        ZN   0   0   0  1   0  0   0   0   0  0   0   0   0   0   0   0 13
## 
## Overall Statistics
##                                           
##                Accuracy : 0.8132          
##                  95% CI : (0.7618, 0.8576)
##     No Information Rate : 0.1538          
##     P-Value [Acc > NIR] : < 2.2e-16       
##                                           
##                   Kappa : 0.8004          
##  Mcnemar's Test P-Value : NA              
## 
## Statistics by Class:
## 
##                      Class: 34J Class: 3PH Class: 8PH Class: ACT
## Sensitivity            0.000000   1.000000    0.75000   0.000000
## Specificity            1.000000   1.000000    0.99628   0.996269
## Pos Pred Value              NaN   1.000000    0.75000   0.000000
## Neg Pred Value         0.996337   1.000000    0.99628   0.981618
## Prevalence             0.003663   0.007326    0.01465   0.018315
## Detection Rate         0.000000   0.007326    0.01099   0.000000
## Detection Prevalence   0.000000   0.007326    0.01465   0.003663
## Balanced Accuracy      0.500000   1.000000    0.87314   0.498134
##                      Class: ACY Class: ADP Class: ATP Class: BA Class: BGM
## Sensitivity             0.75000   0.000000   1.000000  0.500000    0.80000
## Specificity             0.98513   0.996310   1.000000  0.996310    0.99627
## Pos Pred Value          0.42857   0.000000   1.000000  0.500000    0.80000
## Neg Pred Value          0.99624   0.992647   1.000000  0.996310    0.99627
## Prevalence              0.01465   0.007326   0.003663  0.007326    0.01832
## Detection Rate          0.01099   0.000000   0.003663  0.003663    0.01465
## Detection Prevalence    0.02564   0.003663   0.003663  0.007326    0.01832
## Balanced Accuracy       0.86757   0.498155   1.000000  0.748155    0.89813
##                      Class: BR Class: C8E Class: CA Class: CD Class: CIT
## Sensitivity           1.000000   1.000000   0.77778  0.200000   0.000000
## Specificity           1.000000   0.992620   0.99621  1.000000   1.000000
## Pos Pred Value        1.000000   0.500000   0.87500  1.000000        NaN
## Neg Pred Value        1.000000   1.000000   0.99245  0.985294   0.992674
## Prevalence            0.003663   0.007326   0.03297  0.018315   0.007326
## Detection Rate        0.003663   0.007326   0.02564  0.003663   0.000000
## Detection Prevalence  0.003663   0.014652   0.02930  0.003663   0.000000
## Balanced Accuracy     1.000000   0.996310   0.88699  0.600000   0.500000
##                      Class: CL Class: CU Class: DLE Class: EDO Class: EPE
## Sensitivity            1.00000  0.000000   1.000000    0.87500   0.500000
## Specificity            0.99240  0.996324   1.000000    0.99245   1.000000
## Pos Pred Value         0.83333  0.000000   1.000000    0.77778   1.000000
## Neg Pred Value         1.00000  0.996324   1.000000    0.99621   0.996324
## Prevalence             0.03663  0.003663   0.003663    0.02930   0.007326
## Detection Rate         0.03663  0.000000   0.003663    0.02564   0.003663
## Detection Prevalence   0.04396  0.003663   0.003663    0.03297   0.003663
## Balanced Accuracy      0.99620  0.498162   1.000000    0.93373   0.750000
##                      Class: FAD Class: FE Class: FHO Class: FMN Class: FMT
## Sensitivity            1.000000  1.000000   1.000000   0.000000   0.666667
## Specificity            1.000000  1.000000   1.000000   1.000000   1.000000
## Pos Pred Value         1.000000  1.000000   1.000000        NaN   1.000000
## Neg Pred Value         1.000000  1.000000   1.000000   0.996337   0.996310
## Prevalence             0.007326  0.003663   0.003663   0.003663   0.010989
## Detection Rate         0.007326  0.003663   0.003663   0.000000   0.007326
## Detection Prevalence   0.007326  0.003663   0.003663   0.000000   0.007326
## Balanced Accuracy      1.000000  1.000000   1.000000   0.500000   0.833333
##                      Class: GDP Class: GLC Class: GOL Class: GSH
## Sensitivity            0.000000    1.00000    1.00000   0.500000
## Specificity            0.992647    1.00000    0.99200   1.000000
## Pos Pred Value         0.000000    1.00000    0.92000   1.000000
## Neg Pred Value         0.996310    1.00000    1.00000   0.996324
## Prevalence             0.003663    0.01099    0.08425   0.007326
## Detection Rate         0.000000    0.01099    0.08425   0.003663
## Detection Prevalence   0.007326    0.01099    0.09158   0.003663
## Balanced Accuracy      0.496324    1.00000    0.99600   0.750000
##                      Class: HEC Class: HEM Class: IOD Class: K Class: MAN
## Sensitivity            0.666667    0.95455   0.000000  0.71429   0.000000
## Specificity            0.996296    0.99203   0.996324  0.99248   1.000000
## Pos Pred Value         0.666667    0.91304   0.000000  0.71429        NaN
## Neg Pred Value         0.996296    0.99600   0.996324  0.99248   0.996337
## Prevalence             0.010989    0.08059   0.003663  0.02564   0.003663
## Detection Rate         0.007326    0.07692   0.000000  0.01832   0.000000
## Detection Prevalence   0.010989    0.08425   0.003663  0.02564   0.000000
## Balanced Accuracy      0.831481    0.97329   0.498162  0.85338   0.500000
##                      Class: MG Class: MLY Class: MMC Class: MN Class: MPG
## Sensitivity            1.00000    1.00000   0.000000  0.333333   0.500000
## Specificity            1.00000    0.99251   0.996324  0.996296   0.988848
## Pos Pred Value         1.00000    0.75000   0.000000  0.500000   0.400000
## Neg Pred Value         1.00000    1.00000   0.996324  0.992620   0.992537
## Prevalence             0.05128    0.02198   0.003663  0.010989   0.014652
## Detection Rate         0.05128    0.02198   0.000000  0.003663   0.007326
## Detection Prevalence   0.05128    0.02930   0.003663  0.007326   0.018315
## Balanced Accuracy      1.00000    0.99625   0.498162  0.664815   0.744424
##                      Class: NA Class: NAD Class: NAG Class: NAP Class: NI
## Sensitivity            1.00000   0.000000    0.86957    1.00000  0.000000
## Specificity            1.00000   1.000000    0.97200    0.99630  1.000000
## Pos Pred Value         1.00000        NaN    0.74074    0.75000       NaN
## Neg Pred Value         1.00000   0.992674    0.98780    1.00000  0.996337
## Prevalence             0.01832   0.007326    0.08425    0.01099  0.003663
## Detection Rate         0.01832   0.000000    0.07326    0.01099  0.000000
## Detection Prevalence   0.01832   0.000000    0.09890    0.01465  0.000000
## Balanced Accuracy      1.00000   0.500000    0.92078    0.99815  0.500000
##                      Class: PEG Class: PLP Class: PO4 Class: PVE
## Sensitivity            0.500000   0.000000    0.88889   0.000000
## Specificity            1.000000   1.000000    1.00000   1.000000
## Pos Pred Value         1.000000        NaN    1.00000        NaN
## Neg Pred Value         0.992620   0.996337    0.99623   0.996337
## Prevalence             0.014652   0.003663    0.03297   0.003663
## Detection Rate         0.007326   0.000000    0.02930   0.000000
## Detection Prevalence   0.007326   0.000000    0.02930   0.000000
## Balanced Accuracy      0.750000   0.500000    0.94444   0.500000
##                      Class: SO4 Class: TSB Class: ZN
## Sensitivity              0.9762   1.000000   0.92857
## Specificity              0.9697   1.000000   0.99228
## Pos Pred Value           0.8542   1.000000   0.86667
## Neg Pred Value           0.9956   1.000000   0.99612
## Prevalence               0.1538   0.007326   0.05128
## Detection Rate           0.1502   0.007326   0.04762
## Detection Prevalence     0.1758   0.007326   0.05495
## Balanced Accuracy        0.9729   1.000000   0.96042

4.2.5 Accuracy

  print(ggplot(fit) + ggtitle("Accurency ligands prediction")+ theme_bw())